1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid

C15H17N3O7 — CID 122058973

IUPAC1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)CNC(=O)c1ccc(N2CCCC2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O7/c1-25-13(19)8-16-14(20)9-4-5-10(12(7-9)18(23)24)17-6-2-3-11(17)15(21)22/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,20)(H,21,22)
InChIKeyGWGBBZWHTITRQB-UHFFFAOYSA-N
MW351.32 g/mol
LogP0.55
Rot. Bonds6

About 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid

1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid (PubChem CID 122058973) has the molecular formula C15H17N3O7 and a molecular weight of 351.32 g/mol. Its IUPAC name is 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
PubChem CID122058973
Molecular FormulaC15H17N3O7
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)CNC(=O)c1ccc(N2CCCC2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O7/c1-25-13(19)8-16-14(20)9-4-5-10(12(7-9)18(23)24)17-6-2-3-11(17)15(21)22/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,20)(H,21,22)
InChIKeyGWGBBZWHTITRQB-UHFFFAOYSA-N
XLogP0.55
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122106972
methyl 2-[[4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
CID 133309008
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
methyl 2-[[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzoyl]amino]acetate
CID 133422420
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate
CID 133362138

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid (CID 122058973) is 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid is COC(=O)CNC(=O)c1ccc(N2CCCC2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GWGBBZWHTITRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7/c1-25-13(19)8-16-14(20)9-4-5-10(12(7-9)18(23)24)17-6-2-3-11(17)15(21)22/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,20)(H,21,22).
What are the key properties of 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid?
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 351.32 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122058973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).