propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate

C14H18ClN3O5 — CID 95782859

IUPACpropan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@H](C)CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H18ClN3O5/c1-8(2)23-13(19)9(3)7-16-14(20)17-12-5-4-10(18(21)22)6-11(12)15/h4-6,8-9H,7H2,1-3H3,(H2,16,17,20)/t9-/m1/s1
InChIKeyHJBBLMWNIAHQCF-SECBINFHSA-N
MW343.77 g/mol
LogP2.96
Rot. Bonds6

About propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate

propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate (PubChem CID 95782859) has the molecular formula C14H18ClN3O5 and a molecular weight of 343.77 g/mol. Its IUPAC name is propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate
PubChem CID95782859
Molecular FormulaC14H18ClN3O5
Molecular Weight343.77 g/mol
Exact Mass343.09
IUPAC Namepropan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@H](C)CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H18ClN3O5/c1-8(2)23-13(19)9(3)7-16-14(20)17-12-5-4-10(18(21)22)6-11(12)15/h4-6,8-9H,7H2,1-3H3,(H2,16,17,20)/t9-/m1/s1
InChIKeyHJBBLMWNIAHQCF-SECBINFHSA-N
XLogP2.96
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
1-(2-chloro-4-nitrophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111119270
propan-2-yl 3-(2-fluoro-4-nitroanilino)-2-methylpropanoate
CID 133325480
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
1-(2-chloro-4-nitrophenyl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
CID 99802948
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 3964783

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate?
The IUPAC name of propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate (CID 95782859) is propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate?
The canonical SMILES for propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate?
The InChIKey is HJBBLMWNIAHQCF-SECBINFHSA-N. The full InChI is InChI=1S/C14H18ClN3O5/c1-8(2)23-13(19)9(3)7-16-14(20)17-12-5-4-10(18(21)22)6-11(12)15/h4-6,8-9H,7H2,1-3H3,(H2,16,17,20)/t9-/m1/s1.
What are the key properties of propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate?
propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate has a molecular weight of 343.77 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-3-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-methylpropanoate is sourced from PubChem (CID 95782859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).