(2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid

C14H17N3O4 — CID 151088148

IUPAC(2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid
SMILESC=C1C[C@@H](C(=O)Nc2ccc(OC)cc2N)N(C(=O)O)C1
InChIInChI=1S/C14H17N3O4/c1-8-5-12(17(7-8)14(19)20)13(18)16-11-4-3-9(21-2)6-10(11)15/h3-4,6,12H,1,5,7,15H2,2H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyMLNVHVWWDICLGN-LBPRGKRZSA-N
MW291.31 g/mol
LogP1.52
Rot. Bonds3

About (2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid

(2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid (PubChem CID 151088148) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid
PubChem CID151088148
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid
SMILESC=C1C[C@@H](C(=O)Nc2ccc(OC)cc2N)N(C(=O)O)C1
InChIInChI=1S/C14H17N3O4/c1-8-5-12(17(7-8)14(19)20)13(18)16-11-4-3-9(21-2)6-10(11)15/h3-4,6,12H,1,5,7,15H2,2H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyMLNVHVWWDICLGN-LBPRGKRZSA-N
XLogP1.52
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid (CID 151088148) is (2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid is C=C1C[C@@H](C(=O)Nc2ccc(OC)cc2N)N(C(=O)O)C1.
What is the InChIKey of (2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid?
The InChIKey is MLNVHVWWDICLGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8-5-12(17(7-8)14(19)20)13(18)16-11-4-3-9(21-2)6-10(11)15/h3-4,6,12H,1,5,7,15H2,2H3,(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid?
(2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-4-methoxyphenyl)carbamoyl]-4-methylidenepyrrolidine-1-carboxylic acid is sourced from PubChem (CID 151088148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).