tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide

C41H75F2N3O12S — CID 161149268

IUPACtert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CF)COC1CCC(C)CC1.CC(C)(C)OC(=O)N[C@@H](CF)COC1CCC(O)CC1.CC1CCC(OC[C@@H]2COS(=O)(=O)N2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27NO6S.C14H26FNO4.C12H22FNO2/c1-11-5-7-13(8-6-11)20-9-12-10-21-23(18,19)16(12)14(17)22-15(2,3)4;1-14(2,3)20-13(18)16-10(8-15)9-19-12-6-4-11(17)5-7-12;1-9-3-5-12(6-4-9)16-8-11(7-13)14-10(2)15/h11-13H,5-10H2,1-4H3;10-12,17H,4-9H2,1-3H3,(H,16,18);9,11-12H,3-8H2,1-2H3,(H,14,15)/t11?,12-,13?;10-,11?,12?;9?,11-,12?/m100/s1
InChIKeyUOLLZRVRPJIUSW-YRGWUHAMSA-N
MW872.12 g/mol
LogP6.69
Rot. Bonds13

About tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide

tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide (PubChem CID 161149268) has the molecular formula C41H75F2N3O12S and a molecular weight of 872.12 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide
PubChem CID161149268
Molecular FormulaC41H75F2N3O12S
Molecular Weight872.12 g/mol
Exact Mass871.50
IUPAC Nametert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CF)COC1CCC(C)CC1.CC(C)(C)OC(=O)N[C@@H](CF)COC1CCC(O)CC1.CC1CCC(OC[C@@H]2COS(=O)(=O)N2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27NO6S.C14H26FNO4.C12H22FNO2/c1-11-5-7-13(8-6-11)20-9-12-10-21-23(18,19)16(12)14(17)22-15(2,3)4;1-14(2,3)20-13(18)16-10(8-15)9-19-12-6-4-11(17)5-7-12;1-9-3-5-12(6-4-9)16-8-11(7-13)14-10(2)15/h11-13H,5-10H2,1-4H3;10-12,17H,4-9H2,1-3H3,(H,16,18);9,11-12H,3-8H2,1-2H3,(H,14,15)/t11?,12-,13?;10-,11?,12?;9?,11-,12?/m100/s1
InChIKeyUOLLZRVRPJIUSW-YRGWUHAMSA-N
XLogP6.69
TPSA188.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.12
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide with MolForge

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Related Compounds

tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate
CID 134357616
N-(1-cyclohexyloxy-3-fluoropropan-2-yl)acetamide
CID 175623720
tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate
CID 122497549
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329
tert-butyl (4S)-2,2-dioxo-4-[2-(trideuteriomethoxy)ethyl]oxathiazolidine-3-carboxylate
CID 170585062
tert-butyl 4-[(2R)-butan-2-yl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 135074460
tert-butyl 4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
CID 46941891
tert-butyl N-[(2S)-4-[(2R,5R)-5-hydroxyoxan-2-yl]butan-2-yl]carbamate
CID 122497575
tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate
CID 7157076
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]carbamate;cyclohexyloxymethylbenzene
CID 144830570
tert-butyl (2S,4R)-2-(cyclohexyloxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 71072463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide?
The IUPAC name of tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide (CID 161149268) is tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide.
What is the SMILES notation for tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide?
The canonical SMILES for tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide is CC(=O)N[C@@H](CF)COC1CCC(C)CC1.CC(C)(C)OC(=O)N[C@@H](CF)COC1CCC(O)CC1.CC1CCC(OC[C@@H]2COS(=O)(=O)N2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide?
The InChIKey is UOLLZRVRPJIUSW-YRGWUHAMSA-N. The full InChI is InChI=1S/C15H27NO6S.C14H26FNO4.C12H22FNO2/c1-11-5-7-13(8-6-11)20-9-12-10-21-23(18,19)16(12)14(17)22-15(2,3)4;1-14(2,3)20-13(18)16-10(8-15)9-19-12-6-4-11(17)5-7-12;1-9-3-5-12(6-4-9)16-8-11(7-13)14-10(2)15/h11-13H,5-10H2,1-4H3;10-12,17H,4-9H2,1-3H3,(H,16,18);9,11-12H,3-8H2,1-2H3,(H,14,15)/t11?,12-,13?;10-,11?,12?;9?,11-,12?/m100/s1.
What are the key properties of tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide?
tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide has a molecular weight of 872.12 g/mol, XLogP of 6.69, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-fluoro-3-(4-hydroxycyclohexyl)oxypropan-2-yl]carbamate;tert-butyl (4R)-4-[(4-methylcyclohexyl)oxymethyl]-2,2-dioxooxathiazolidine-3-carboxylate;N-[(2R)-1-fluoro-3-(4-methylcyclohexyl)oxypropan-2-yl]acetamide is sourced from PubChem (CID 161149268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).