1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid

C18H25N3O4 — CID 119257410

IUPAC1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C18H25N3O4/c1-18(16(23)24)9-11-21(13-18)15(22)8-10-19-17(25)20(2)12-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyLABZDARXSPUGFD-UHFFFAOYSA-N
MW347.41 g/mol
LogP1.54
Rot. Bonds6

About 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257410) has the molecular formula C18H25N3O4 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257410
Molecular FormulaC18H25N3O4
Molecular Weight347.41 g/mol
Exact Mass347.18
IUPAC Name1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C18H25N3O4/c1-18(16(23)24)9-11-21(13-18)15(22)8-10-19-17(25)20(2)12-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyLABZDARXSPUGFD-UHFFFAOYSA-N
XLogP1.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-methyl-3-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]urea;hydrochloride
CID 119561837
3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119411270
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119518811
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118385
1-[2-[furan-2-carbonyl(methyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146805
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516014
1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56505549
1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea
CID 56515328
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113705
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56515712
1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea
CID 56540351
1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea
CID 56516624

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119257410) is 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid is CN(Cc1ccccc1)C(=O)NCCC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LABZDARXSPUGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(16(23)24)9-11-21(13-18)15(22)8-10-19-17(25)20(2)12-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,19,25)(H,23,24).
What are the key properties of 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).