trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide

C20H29NO2 — CID 143582761

IUPACtrans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide
SMILESCC(C)[C@@H]1CCC[C@@H](C(=O)N[C@@H](C=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H29NO2/c1-15(2)17-9-6-10-18(12-11-17)20(23)21-19(14-22)13-16-7-4-3-5-8-16/h3-5,7-8,14-15,17-19H,6,9-13H2,1-2H3,(H,21,23)/t17-,18-,19-/m1/s1
InChIKeyFUARQWOORINGCN-GUDVDZBRSA-N
MW315.46 g/mol
LogP3.77
Rot. Bonds6

About trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide

trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide (PubChem CID 143582761) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide
PubChem CID143582761
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Nametrans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide
SMILESCC(C)[C@@H]1CCC[C@@H](C(=O)N[C@@H](C=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H29NO2/c1-15(2)17-9-6-10-18(12-11-17)20(23)21-19(14-22)13-16-7-4-3-5-8-16/h3-5,7-8,14-15,17-19H,6,9-13H2,1-2H3,(H,21,23)/t17-,18-,19-/m1/s1
InChIKeyFUARQWOORINGCN-GUDVDZBRSA-N
XLogP3.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-oxo-3-phenylpropan-2-yl)cyclopropanecarboxamide
CID 142081270
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 10139735
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 142848800
N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829698
N-[(2S)-4-phenylbutan-2-yl]cyclopropanecarboxamide
CID 844321
2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 89062607
4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673788
[(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate
CID 121307792
N-[1-[(1-cyclopropyl-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110014691

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide?
The IUPAC name of trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide (CID 143582761) is trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide.
What is the SMILES notation for trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide?
The canonical SMILES for trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide is CC(C)[C@@H]1CCC[C@@H](C(=O)N[C@@H](C=O)Cc2ccccc2)CC1.
What is the InChIKey of trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide?
The InChIKey is FUARQWOORINGCN-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H29NO2/c1-15(2)17-9-6-10-18(12-11-17)20(23)21-19(14-22)13-16-7-4-3-5-8-16/h3-5,7-8,14-15,17-19H,6,9-13H2,1-2H3,(H,21,23)/t17-,18-,19-/m1/s1.
What are the key properties of trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide?
trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide has a molecular weight of 315.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide is sourced from PubChem (CID 143582761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).