tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate

C18H24FNO3 — CID 134961760

IUPACtert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC=C(c2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C18H24FNO3/c1-18(2,3)23-17(22)20-16-6-4-5-14(15(16)11-21)12-7-9-13(19)10-8-12/h5,7-10,15-16,21H,4,6,11H2,1-3H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyCHPXRIXRFTYRBH-HOTGVXAUSA-N
MW321.39 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 134961760) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
PubChem CID134961760
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Nametert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC=C(c2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C18H24FNO3/c1-18(2,3)23-17(22)20-16-6-4-5-14(15(16)11-21)12-7-9-13(19)10-8-12/h5,7-10,15-16,21H,4,6,11H2,1-3H3,(H,20,22)/t15-,16-/m0/s1
InChIKeyCHPXRIXRFTYRBH-HOTGVXAUSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate with MolForge

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Related Compounds

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CID 7016461
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 2733675
4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one
CID 21350392
L-Iditol, 1,2,5,6-tetradeoxy-2,5-bis(((1,1-dimethylethoxy)carbonyl)amino)-1,6-diphenyl-
CID 452451
L-Altritol, 1,2,5,6-tetradeoxy-2,5-bis(((1,1-dimethylethoxy)carbonyl)amino)-1,6-diphenyl-
CID 452453
tert-butyl N-[(1S,2S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2-hydroxy-5-phenyl-pentyl]carbamate
CID 454384
((1S,2S,3S,4S)-1-Benzyl-4-tert-butoxycarbonylamino-2,3-dihydroxy-5-phenyl-pentyl)-carbamic acid tert-butyl ester
CID 10255433
4-phenylbutyl N-(4-hydroxycyclohexyl)carbamate
CID 154666023
tert-butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 7019371
1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate
CID 20055630
5-tert-Butyloxycarbonylamino-2-amino-3-hydroxy-1,6-diphenylhexane, (2S,3S,5S)-
CID 11997926
[(2R)-3-methyl-1-phenylbutan-2-yl] N-[(2S)-1-hydroxyhexan-2-yl]carbamate
CID 23586136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate (CID 134961760) is tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC=C(c2ccc(F)cc2)[C@@H]1CO.
What is the InChIKey of tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is CHPXRIXRFTYRBH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-18(2,3)23-17(22)20-16-6-4-5-14(15(16)11-21)12-7-9-13(19)10-8-12/h5,7-10,15-16,21H,4,6,11H2,1-3H3,(H,20,22)/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 321.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-3-(4-fluorophenyl)-2-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 134961760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).