(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid

C15H17N3O5 — CID 120965117

IUPAC(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NC1CC1)c1ccc(N2CCC[C@@H]2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c19-14(16-10-4-5-10)9-3-6-11(13(8-9)18(22)23)17-7-1-2-12(17)15(20)21/h3,6,8,10,12H,1-2,4-5,7H2,(H,16,19)(H,20,21)/t12-/m1/s1
InChIKeyYBFSRAXXOTZUDP-GFCCVEGCSA-N
MW319.32 g/mol
LogP1.54
Rot. Bonds5

About (2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid

(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid (PubChem CID 120965117) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is (2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
PubChem CID120965117
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NC1CC1)c1ccc(N2CCC[C@@H]2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c19-14(16-10-4-5-10)9-3-6-11(13(8-9)18(22)23)17-7-1-2-12(17)15(20)21/h3,6,8,10,12H,1-2,4-5,7H2,(H,16,19)(H,20,21)/t12-/m1/s1
InChIKeyYBFSRAXXOTZUDP-GFCCVEGCSA-N
XLogP1.54
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.54
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-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide
CID 133396299
4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 133355778
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
N-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzamide
CID 133410674
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid (CID 120965117) is (2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid is O=C(NC1CC1)c1ccc(N2CCC[C@@H]2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YBFSRAXXOTZUDP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N3O5/c19-14(16-10-4-5-10)9-3-6-11(13(8-9)18(22)23)17-7-1-2-12(17)15(20)21/h3,6,8,10,12H,1-2,4-5,7H2,(H,16,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120965117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).