tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate

C21H27NO4 — CID 175815708

IUPACtert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(c2ccccc2)CCC[C@@H](O)C1=C1CC=CO1
InChIInChI=1S/C21H27NO4/c1-20(2,3)26-19(24)22-21(15-9-5-4-6-10-15)13-7-11-16(23)18(21)17-12-8-14-25-17/h4-6,8-10,14,16,23H,7,11-13H2,1-3H3,(H,22,24)/t16-,21-/m1/s1
InChIKeyIDIPRNORVQHTDC-IIBYNOLFSA-N
MW357.45 g/mol
LogP4.14
Rot. Bonds2

About tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate

tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate (PubChem CID 175815708) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate
PubChem CID175815708
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nametert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(c2ccccc2)CCC[C@@H](O)C1=C1CC=CO1
InChIInChI=1S/C21H27NO4/c1-20(2,3)26-19(24)22-21(15-9-5-4-6-10-15)13-7-11-16(23)18(21)17-12-8-14-25-17/h4-6,8-10,14,16,23H,7,11-13H2,1-3H3,(H,22,24)/t16-,21-/m1/s1
InChIKeyIDIPRNORVQHTDC-IIBYNOLFSA-N
XLogP4.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 146605293
tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139573668
tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573687
tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
CID 166069954
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid
CID 67252878
tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573283
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 2733195
tert-butyl N-[(1R,4S)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 169028242
tert-butyl N-[(1R,4R)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 138976932
tert-butyl N-(4-hydroxy-4-phenylcyclohexyl)carbamate
CID 142554256
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate (CID 175815708) is tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@]1(c2ccccc2)CCC[C@@H](O)C1=C1CC=CO1.
What is the InChIKey of tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate?
The InChIKey is IDIPRNORVQHTDC-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H27NO4/c1-20(2,3)26-19(24)22-21(15-9-5-4-6-10-15)13-7-11-16(23)18(21)17-12-8-14-25-17/h4-6,8-10,14,16,23H,7,11-13H2,1-3H3,(H,22,24)/t16-,21-/m1/s1.
What are the key properties of tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate?
tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate has a molecular weight of 357.45 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R)-2-(3H-furan-2-ylidene)-3-hydroxy-1-phenylcyclohexyl]carbamate is sourced from PubChem (CID 175815708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).