benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate

C21H24N4O4 — CID 25194663

IUPACbenzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC1(C(=O)Nc2cccc(C(N)=O)c2N)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N4O4/c1-21(19(27)24-16-10-5-9-15(17(16)22)18(23)26)11-6-12-25(21)20(28)29-13-14-7-3-2-4-8-14/h2-5,7-10H,6,11-13,22H2,1H3,(H2,23,26)(H,24,27)
InChIKeyOSKDRTVRZSBMEV-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.50
Rot. Bonds5

About benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate

benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 25194663) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID25194663
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namebenzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC1(C(=O)Nc2cccc(C(N)=O)c2N)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N4O4/c1-21(19(27)24-16-10-5-9-15(17(16)22)18(23)26)11-6-12-25(21)20(28)29-13-14-7-3-2-4-8-14/h2-5,7-10H,6,11-13,22H2,1H3,(H2,23,26)(H,24,27)
InChIKeyOSKDRTVRZSBMEV-UHFFFAOYSA-N
XLogP2.50
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate
CID 59548489
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 123872948
benzyl 2-(7-carbamoyl-1,3-benzoxazol-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 66620506
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
benzyl (2R)-2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 124563083
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
(2R)-2-[(3-hydroxyphenyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 20757882
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
tert-butyl (2S)-2-[[2-amino-3-(aminomethyl)-4-chlorophenyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 150993777

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate (CID 25194663) is benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate is CC1(C(=O)Nc2cccc(C(N)=O)c2N)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is OSKDRTVRZSBMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-21(19(27)24-16-10-5-9-15(17(16)22)18(23)26)11-6-12-25(21)20(28)29-13-14-7-3-2-4-8-14/h2-5,7-10H,6,11-13,22H2,1H3,(H2,23,26)(H,24,27).
What are the key properties of benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate?
benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 25194663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).