tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate

C20H29NO3 — CID 102575795

IUPACtert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)C1C=CCCC1
InChIInChI=1S/C20H29NO3/c1-20(2,3)24-19(23)21-17(14-15-10-6-4-7-11-15)18(22)16-12-8-5-9-13-16/h4,6-8,10-12,16-18,22H,5,9,13-14H2,1-3H3,(H,21,23)/t16?,17-,18?/m0/s1
InChIKeyOPNOOWGVFOQCMI-ADKAHSJRSA-N
MW331.46 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate (PubChem CID 102575795) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate
PubChem CID102575795
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nametert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)C1C=CCCC1
InChIInChI=1S/C20H29NO3/c1-20(2,3)24-19(23)21-17(14-15-10-6-4-7-11-15)18(22)16-12-8-5-9-13-16/h4,6-8,10-12,16-18,22H,5,9,13-14H2,1-3H3,(H,21,23)/t16?,17-,18?/m0/s1
InChIKeyOPNOOWGVFOQCMI-ADKAHSJRSA-N
XLogP3.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
CID 70058423
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 70047550
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 139887294
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate (CID 102575795) is tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)C1C=CCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate?
The InChIKey is OPNOOWGVFOQCMI-ADKAHSJRSA-N. The full InChI is InChI=1S/C20H29NO3/c1-20(2,3)24-19(23)21-17(14-15-10-6-4-7-11-15)18(22)16-12-8-5-9-13-16/h4,6-8,10-12,16-18,22H,5,9,13-14H2,1-3H3,(H,21,23)/t16?,17-,18?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate has a molecular weight of 331.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 102575795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).