(3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate

C17H13ClNO5- — CID 7057828

IUPAC(3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate
SMILESO=C([O-])C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14ClNO5/c18-12-4-1-10(2-5-12)17(22)19-13(8-16(20)21)11-3-6-14-15(7-11)24-9-23-14/h1-7,13H,8-9H2,(H,19,22)(H,20,21)/p-1/t13-/m1/s1
InChIKeyWVRICKARICCKCN-CYBMUJFWSA-M
MW346.75 g/mol
LogP1.68
Rot. Bonds5

About (3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate

(3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate (PubChem CID 7057828) has the molecular formula C17H13ClNO5- and a molecular weight of 346.75 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate
PubChem CID7057828
Molecular FormulaC17H13ClNO5-
Molecular Weight346.75 g/mol
Exact Mass346.05
IUPAC Name(3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate
SMILESO=C([O-])C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14ClNO5/c18-12-4-1-10(2-5-12)17(22)19-13(8-16(20)21)11-3-6-14-15(7-11)24-9-23-14/h1-7,13H,8-9H2,(H,19,22)(H,20,21)/p-1/t13-/m1/s1
InChIKeyWVRICKARICCKCN-CYBMUJFWSA-M
XLogP1.68
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(4-chlorophenyl)-3-[(4-methylbenzoyl)amino]propanoate
CID 7310731
(3S)-3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoate
CID 6937101
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
CID 40565105
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 5058619
(3S)-3-(4-chlorophenyl)-3-[(3-methoxybenzoyl)amino]propanoate
CID 6926091
(3R)-3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 7310436
3-(4-chlorophenyl)-3-[(3,4-diethoxybenzoyl)amino]propanoate
CID 3434249
(3S)-3-(4-chlorophenyl)-3-[(2,6-dichlorobenzoyl)amino]propanoate
CID 7310460
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
(3S)-3-(4-tert-butylphenyl)-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 7310435
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate (CID 7057828) is (3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate is O=C([O-])C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate?
The InChIKey is WVRICKARICCKCN-CYBMUJFWSA-M. The full InChI is InChI=1S/C17H14ClNO5/c18-12-4-1-10(2-5-12)17(22)19-13(8-16(20)21)11-3-6-14-15(7-11)24-9-23-14/h1-7,13H,8-9H2,(H,19,22)(H,20,21)/p-1/t13-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate?
(3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate has a molecular weight of 346.75 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 7057828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).