(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid

C15H19N3O5 — CID 122051881

IUPAC(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(N2CCC[C@@H]2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O5/c1-9(2)16-14(19)10-5-6-11(13(8-10)18(22)23)17-7-3-4-12(17)15(20)21/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,16,19)(H,20,21)/t12-/m1/s1
InChIKeyMIZXNBPYUYYXOB-GFCCVEGCSA-N
MW321.33 g/mol
LogP1.79
Rot. Bonds5

About (2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 122051881) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
PubChem CID122051881
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(N2CCC[C@@H]2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O5/c1-9(2)16-14(19)10-5-6-11(13(8-10)18(22)23)17-7-3-4-12(17)15(20)21/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,16,19)(H,20,21)/t12-/m1/s1
InChIKeyMIZXNBPYUYYXOB-GFCCVEGCSA-N
XLogP1.79
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.79
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

(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
methyl 2-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 133354483
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273082
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid (CID 122051881) is (2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid is CC(C)NC(=O)c1ccc(N2CCC[C@@H]2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MIZXNBPYUYYXOB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-9(2)16-14(19)10-5-6-11(13(8-10)18(22)23)17-7-3-4-12(17)15(20)21/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,16,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122051881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).