methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate

C13H18ClNO2 — CID 58866289

IUPACmethyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(2)15-12(13(16)17-3)8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3
InChIKeyDNVAVMJHRQGBRL-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.42
Rot. Bonds5

About methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate

methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate (PubChem CID 58866289) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
PubChem CID58866289
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(2)15-12(13(16)17-3)8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3
InChIKeyDNVAVMJHRQGBRL-UHFFFAOYSA-N
XLogP2.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
CID 59295770
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
3-(4-chlorophenyl)-N-methoxy-2-methylpropanamide
CID 110618089
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283
methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
CID 97291393
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate (CID 58866289) is methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate is COC(=O)C(Cc1ccc(Cl)cc1)NC(C)C.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate?
The InChIKey is DNVAVMJHRQGBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)15-12(13(16)17-3)8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate?
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate has a molecular weight of 255.75 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 58866289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).