(2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide

C10H11ClN4O — CID 57355782

IUPAC(2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide
SMILES[N-]=[N+]=NC[C@H](Cc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C10H11ClN4O/c11-9-3-1-2-7(5-9)4-8(10(12)16)6-14-15-13/h1-3,5,8H,4,6H2,(H2,12,16)/t8-/m0/s1
InChIKeyZHGWAGGISPKMJN-QMMMGPOBSA-N
MW238.68 g/mol
LogP2.29
Rot. Bonds5

About (2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide

(2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide (PubChem CID 57355782) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is (2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide
PubChem CID57355782
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name(2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide
SMILES[N-]=[N+]=NC[C@H](Cc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C10H11ClN4O/c11-9-3-1-2-7(5-9)4-8(10(12)16)6-14-15-13/h1-3,5,8H,4,6H2,(H2,12,16)/t8-/m0/s1
InChIKeyZHGWAGGISPKMJN-QMMMGPOBSA-N
XLogP2.29
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-(3-chlorophenyl)propyl] carbamate
CID 70099288
(1S)-2-azido-1-(3-chlorophenyl)ethanol
CID 59761679
[2-(3-chlorophenyl)-1-phenylethyl] carbamate
CID 156884464
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
1-(2-azidoethyl)-3-(3-chlorophenyl)urea
CID 61342512
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
2-[(3-chlorophenyl)methyl]-3-(2,4-dichlorophenyl)propanoic acid
CID 60794211
(2S)-N-(2-aminoethyl)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87670182
methyl 2-amino-6-(3-chlorophenyl)-5-methylhexanoate
CID 174512826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide?
The IUPAC name of (2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide (CID 57355782) is (2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide?
The canonical SMILES for (2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide is [N-]=[N+]=NC[C@H](Cc1cccc(Cl)c1)C(N)=O.
What is the InChIKey of (2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide?
The InChIKey is ZHGWAGGISPKMJN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11ClN4O/c11-9-3-1-2-7(5-9)4-8(10(12)16)6-14-15-13/h1-3,5,8H,4,6H2,(H2,12,16)/t8-/m0/s1.
What are the key properties of (2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide?
(2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide has a molecular weight of 238.68 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azidomethyl)-3-(3-chlorophenyl)propanamide is sourced from PubChem (CID 57355782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).