tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate

C16H27F2NO3 — CID 123927447

IUPACtert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([C@H](O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H27F2NO3/c1-15(2,3)22-14(21)19-9-6-12(10-19)13(20)11-4-7-16(17,18)8-5-11/h11-13,20H,4-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyNCBVZNPJECJQBS-QWHCGFSZSA-N
MW319.39 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 123927447) has the molecular formula C16H27F2NO3 and a molecular weight of 319.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID123927447
Molecular FormulaC16H27F2NO3
Molecular Weight319.39 g/mol
Exact Mass319.20
IUPAC Nametert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]([C@H](O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H27F2NO3/c1-15(2,3)22-14(21)19-9-6-12(10-19)13(20)11-4-7-16(17,18)8-5-11/h11-13,20H,4-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyNCBVZNPJECJQBS-QWHCGFSZSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic Acid t-Butyl Ester
CID 58104610
(R)-3-[(S)-(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic acid t-butyl ester
CID 66892198
tert-butyl (3R)-3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892199
tert-butyl 3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892200
3-[(4,4-Difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
CID 66900267
tert-butyl 3-methyl-4-[(2S)-2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 134324879
Tert-butyl 3-methyl-4-[2-(4,4,4-trifluoro-3-hydroxybutyl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142303194
(3R)-3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
CID 149431722
Tert-butyl 4,4-difluoro-2-(3-hydroxypropyl)-2-methylpyrrolidine-1-carboxylate
CID 171748790
Tert-butyl 3-(2,2-difluoro-3-hydroxybutyl)pyrrolidine-1-carboxylate
CID 105521287
Tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 107092938
Tert-butyl 3-(5,5,5-trifluoro-1-hydroxypentyl)pyrrolidine-1-carboxylate
CID 107092991

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 123927447) is tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]([C@H](O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is NCBVZNPJECJQBS-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H27F2NO3/c1-15(2,3)22-14(21)19-9-6-12(10-19)13(20)11-4-7-16(17,18)8-5-11/h11-13,20H,4-10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123927447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).