1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid

C15H20N4O6 — CID 142076307

IUPAC1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid
SMILESCC(N)C(=O)N1CCCC1C(N)=O.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H15N3O2.C7H5NO4/c1-5(9)8(13)11-4-2-3-6(11)7(10)12;9-7(10)5-1-3-6(4-2-5)8(11)12/h5-6H,2-4,9H2,1H3,(H2,10,12);1-4H,(H,9,10)
InChIKeyHLCMRPRHZMYTCE-UHFFFAOYSA-N
MW352.35 g/mol
LogP0.10
Rot. Bonds4

About 1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid

1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid (PubChem CID 142076307) has the molecular formula C15H20N4O6 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid.

Molecular Properties

Compound Name1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid
PubChem CID142076307
Molecular FormulaC15H20N4O6
Molecular Weight352.35 g/mol
Exact Mass352.14
IUPAC Name1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid
SMILESCC(N)C(=O)N1CCCC1C(N)=O.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H15N3O2.C7H5NO4/c1-5(9)8(13)11-4-2-3-6(11)7(10)12;9-7(10)5-1-3-6(4-2-5)8(11)12/h5-6H,2-4,9H2,1H3,(H2,10,12);1-4H,(H,9,10)
InChIKeyHLCMRPRHZMYTCE-UHFFFAOYSA-N
XLogP0.10
TPSA169.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.10
H-Bond Donors ≤ 53
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

(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 57233599
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90349211
(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 69465411
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 12718469
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71408952
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 77245497
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid?
The IUPAC name of 1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid (CID 142076307) is 1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid.
What is the SMILES notation for 1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid?
The canonical SMILES for 1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid is CC(N)C(=O)N1CCCC1C(N)=O.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid?
The InChIKey is HLCMRPRHZMYTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2.C7H5NO4/c1-5(9)8(13)11-4-2-3-6(11)7(10)12;9-7(10)5-1-3-6(4-2-5)8(11)12/h5-6H,2-4,9H2,1H3,(H2,10,12);1-4H,(H,9,10).
What are the key properties of 1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid?
1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid has a molecular weight of 352.35 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid is sourced from PubChem (CID 142076307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).