ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate

C19H25NO3 — CID 871839

IUPACethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C19H25NO3/c1-4-23-18(22)17(10-14-8-6-5-7-9-14)20-15-11-16(21)13-19(2,3)12-15/h5-9,11,17,20H,4,10,12-13H2,1-3H3/t17-/m0/s1
InChIKeyCEJSNBKRUHMFNC-KRWDZBQOSA-N
MW315.41 g/mol
LogP3.02
Rot. Bonds6

About ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate

ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate (PubChem CID 871839) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate
PubChem CID871839
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C19H25NO3/c1-4-23-18(22)17(10-14-8-6-5-7-9-14)20-15-11-16(21)13-19(2,3)12-15/h5-9,11,17,20H,4,10,12-13H2,1-3H3/t17-/m0/s1
InChIKeyCEJSNBKRUHMFNC-KRWDZBQOSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate
CID 5197333
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate
CID 10756113
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
ethyl 3-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 102436674
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate (CID 871839) is ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate?
The InChIKey is CEJSNBKRUHMFNC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-23-18(22)17(10-14-8-6-5-7-9-14)20-15-11-16(21)13-19(2,3)12-15/h5-9,11,17,20H,4,10,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate?
ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate has a molecular weight of 315.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 871839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).