methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate

C16H22ClN3O5 — CID 156771501

IUPACmethyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate
SMILESCNC(=O)c1cc([N+](=O)[O-])c(N[C@H](CC(=O)OC)C(C)(C)C)cc1Cl
InChIInChI=1S/C16H22ClN3O5/c1-16(2,3)13(8-14(21)25-5)19-11-7-10(17)9(15(22)18-4)6-12(11)20(23)24/h6-7,13,19H,8H2,1-5H3,(H,18,22)/t13-/m1/s1
InChIKeyJPONAYIMWVECMO-CYBMUJFWSA-N
MW371.82 g/mol
LogP3.00
Rot. Bonds6

About methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate

methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate (PubChem CID 156771501) has the molecular formula C16H22ClN3O5 and a molecular weight of 371.82 g/mol. Its IUPAC name is methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate
PubChem CID156771501
Molecular FormulaC16H22ClN3O5
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Namemethyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate
SMILESCNC(=O)c1cc([N+](=O)[O-])c(N[C@H](CC(=O)OC)C(C)(C)C)cc1Cl
InChIInChI=1S/C16H22ClN3O5/c1-16(2,3)13(8-14(21)25-5)19-11-7-10(17)9(15(22)18-4)6-12(11)20(23)24/h6-7,13,19H,8H2,1-5H3,(H,18,22)/t13-/m1/s1
InChIKeyJPONAYIMWVECMO-CYBMUJFWSA-N
XLogP3.00
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 156771557
4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid
CID 175423902
3-(5-cyano-2-nitroanilino)-4,4-dimethylpentanoic acid
CID 104713080
4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline
CID 104828628
2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078952
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
2-chloro-N-ethyl-4,5-dinitrobenzamide
CID 88924576
2-chloro-N-cyclopentyl-4-(methylamino)-5-nitrobenzamide
CID 59529848
methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate
CID 133474629
methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate
CID 171011086
2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 86666470
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate?
The IUPAC name of methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate (CID 156771501) is methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate?
The canonical SMILES for methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate is CNC(=O)c1cc([N+](=O)[O-])c(N[C@H](CC(=O)OC)C(C)(C)C)cc1Cl.
What is the InChIKey of methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate?
The InChIKey is JPONAYIMWVECMO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22ClN3O5/c1-16(2,3)13(8-14(21)25-5)19-11-7-10(17)9(15(22)18-4)6-12(11)20(23)24/h6-7,13,19H,8H2,1-5H3,(H,18,22)/t13-/m1/s1.
What are the key properties of methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate?
methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate has a molecular weight of 371.82 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[5-chloro-4-(methylcarbamoyl)-2-nitroanilino]-4,4-dimethylpentanoate is sourced from PubChem (CID 156771501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).