ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate

C24H31NO2 — CID 102531001

IUPACethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate
SMILESCCOC(=O)C[C@H](NC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C24H31NO2/c1-2-27-23(26)18-22(19-12-6-3-7-13-19)25-24(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h4-5,8-11,14-17,19,22,24-25H,2-3,6-7,12-13,18H2,1H3/t22-/m0/s1
InChIKeyLIADHOKPVABBFU-QFIPXVFZSA-N
MW365.52 g/mol
LogP5.27
Rot. Bonds8

About ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate

ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate (PubChem CID 102531001) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate
PubChem CID102531001
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Nameethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate
SMILESCCOC(=O)C[C@H](NC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C24H31NO2/c1-2-27-23(26)18-22(19-12-6-3-7-13-19)25-24(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h4-5,8-11,14-17,19,22,24-25H,2-3,6-7,12-13,18H2,1H3/t22-/m0/s1
InChIKeyLIADHOKPVABBFU-QFIPXVFZSA-N
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
ethyl 2-[[cyclohexyl(phenyl)methyl]amino]acetate
CID 60811477
ethyl 3-(benzhydrylamino)-4-methylpentanoate
CID 23067229
ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate
CID 136575188
2-chloro-N-(1-cyclohexylpropyl)-2-phenylacetamide
CID 62407196
ethyl (2S)-2-(benzhydrylamino)butanoate
CID 102386822
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
ethyl 4-[4-[(2,2-diphenylacetyl)amino]piperidin-1-yl]-4-oxobutanoate
CID 108559440
ethyl 3-[[(1R)-1-cycloheptylethyl]amino]butanoate
CID 81391748
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
(2S)-2-(benzhydrylamino)-N-cyclopentylpropanamide
CID 8005843

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate?
The IUPAC name of ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate (CID 102531001) is ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate.
What is the SMILES notation for ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate?
The canonical SMILES for ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate is CCOC(=O)C[C@H](NC(c1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate?
The InChIKey is LIADHOKPVABBFU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31NO2/c1-2-27-23(26)18-22(19-12-6-3-7-13-19)25-24(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h4-5,8-11,14-17,19,22,24-25H,2-3,6-7,12-13,18H2,1H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate?
ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate has a molecular weight of 365.52 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate is sourced from PubChem (CID 102531001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).