methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate

C17H20ClNO3 — CID 30794184

IUPACmethyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@H]1CC=CCC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO3/c1-22-16(20)11-15(12-7-9-14(18)10-8-12)19-17(21)13-5-3-2-4-6-13/h2-3,7-10,13,15H,4-6,11H2,1H3,(H,19,21)/t13-,15+/m0/s1
InChIKeyNMPHBRMPICEWPD-DZGCQCFKSA-N
MW321.80 g/mol
LogP3.42
Rot. Bonds5

About methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate

methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate (PubChem CID 30794184) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate
PubChem CID30794184
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Namemethyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@H]1CC=CCC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO3/c1-22-16(20)11-15(12-7-9-14(18)10-8-12)19-17(21)13-5-3-2-4-6-13/h2-3,7-10,13,15H,4-6,11H2,1H3,(H,19,21)/t13-,15+/m0/s1
InChIKeyNMPHBRMPICEWPD-DZGCQCFKSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (3S)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 51926303
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
methyl 3-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]propanoate
CID 55474994
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
(3R)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoate
CID 6926645
methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
CID 27700758
methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 51256962
methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 57084051
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
CID 40567363
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate?
The IUPAC name of methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate (CID 30794184) is methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate?
The canonical SMILES for methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate is COC(=O)C[C@@H](NC(=O)[C@H]1CC=CCC1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate?
The InChIKey is NMPHBRMPICEWPD-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-22-16(20)11-15(12-7-9-14(18)10-8-12)19-17(21)13-5-3-2-4-6-13/h2-3,7-10,13,15H,4-6,11H2,1H3,(H,19,21)/t13-,15+/m0/s1.
What are the key properties of methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate?
methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate has a molecular weight of 321.80 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate is sourced from PubChem (CID 30794184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).