4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C16H28N2O3 — CID 60856813

IUPAC4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCC1CCN(C2CC2)C1)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-11(2)16(3,15(20)21)8-14(19)17-9-12-6-7-18(10-12)13-4-5-13/h11-13H,4-10H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyIPBGNXJOZFZMCL-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.72
Rot. Bonds7

About 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 60856813) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID60856813
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCC1CCN(C2CC2)C1)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-11(2)16(3,15(20)21)8-14(19)17-9-12-6-7-18(10-12)13-4-5-13/h11-13H,4-10H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyIPBGNXJOZFZMCL-UHFFFAOYSA-N
XLogP1.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-oxopropanoic acid
CID 62231885
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-oxobutanamide
CID 60975912
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-propan-2-yloxyacetamide
CID 112686924
2-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]acetamide
CID 60809819
6-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-6-oxohexanoic acid
CID 60856961
5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 54927021
(2R)-2-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-methylbutanamide
CID 79013040
2-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylbutanamide
CID 79797487
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-(methylamino)butanamide
CID 60859292
2-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 79797572
5-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 121494274
2-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]pentanamide;dihydrochloride
CID 119854796

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 60856813) is 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCC1CCN(C2CC2)C1)C(=O)O.
What is the InChIKey of 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is IPBGNXJOZFZMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-11(2)16(3,15(20)21)8-14(19)17-9-12-6-7-18(10-12)13-4-5-13/h11-13H,4-10H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 296.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 60856813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).