methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate

C18H18ClNO4 — CID 58143336

IUPACmethyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)OCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO4/c1-23-17(21)11-16(14-9-5-6-10-15(14)19)20-18(22)24-12-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,20,22)
InChIKeyPFGQSJJONKTFGZ-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.87
Rot. Bonds6

About methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate

methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 58143336) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
PubChem CID58143336
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namemethyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)OCc1ccccc1)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO4/c1-23-17(21)11-16(14-9-5-6-10-15(14)19)20-18(22)24-12-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,20,22)
InChIKeyPFGQSJJONKTFGZ-UHFFFAOYSA-N
XLogP3.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
methyl (3R)-4-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methoxy-1,4-dioxobutan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-3-[[(2R)-4-methoxy-2-[[(2R)-4-methoxy-2-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 124918997
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095
methyl 3-(2-chlorophenyl)-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate
CID 51276559
benzyl N-(phenylmethoxycarbonylamino)carbamate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143223921
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
methyl 3-(2-chlorophenyl)-3-[2-(2-methylpropoxy)propanoylamino]propanoate
CID 51114947

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate (CID 58143336) is methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate is COC(=O)CC(NC(=O)OCc1ccccc1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PFGQSJJONKTFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-23-17(21)11-16(14-9-5-6-10-15(14)19)20-18(22)24-12-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,20,22).
What are the key properties of methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 347.80 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 58143336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).