ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate

C16H21NO4 — CID 58782549

IUPACethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)C1CCOC1)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-2-21-15(18)10-14(12-6-4-3-5-7-12)17-16(19)13-8-9-20-11-13/h3-7,13-14H,2,8-11H2,1H3,(H,17,19)/t13?,14-/m0/s1
InChIKeyXDNKAHVQRGOWTN-KZUDCZAMSA-N
MW291.35 g/mol
LogP1.83
Rot. Bonds6

About ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate

ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate (PubChem CID 58782549) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate
PubChem CID58782549
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)C1CCOC1)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-2-21-15(18)10-14(12-6-4-3-5-7-12)17-16(19)13-8-9-20-11-13/h3-7,13-14H,2,8-11H2,1H3,(H,17,19)/t13?,14-/m0/s1
InChIKeyXDNKAHVQRGOWTN-KZUDCZAMSA-N
XLogP1.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981
(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 51256962
methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 57084051
ethyl 3-(4-bromophenyl)-3-(piperidine-4-carbonylamino)propanoate;hydrochloride
CID 119316763
[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate
CID 69148678
ethyl 3-[(7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 146395282
2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 69145912
4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
CID 60825347
(3R)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704357
3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512412

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate (CID 58782549) is ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)C1CCOC1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate?
The InChIKey is XDNKAHVQRGOWTN-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-21-15(18)10-14(12-6-4-3-5-7-12)17-16(19)13-8-9-20-11-13/h3-7,13-14H,2,8-11H2,1H3,(H,17,19)/t13?,14-/m0/s1.
What are the key properties of ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate?
ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate has a molecular weight of 291.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 58782549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).