N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide

C16H20N2O2 — CID 141292995

IUPACN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)C1=CC=C2C=CC=C21)C(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-16(2,3)13(15(20)17-4)18-14(19)12-9-8-10-6-5-7-11(10)12/h5-9,13H,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyGPAUKUWZNAEPNY-CYBMUJFWSA-N
MW272.35 g/mol
LogP1.63
Rot. Bonds3

About N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide

N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide (PubChem CID 141292995) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide
PubChem CID141292995
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)C1=CC=C2C=CC=C21)C(C)(C)C
InChIInChI=1S/C16H20N2O2/c1-16(2,3)13(15(20)17-4)18-14(19)12-9-8-10-6-5-7-11(10)12/h5-9,13H,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyGPAUKUWZNAEPNY-CYBMUJFWSA-N
XLogP1.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide (CID 141292995) is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide is CNC(=O)[C@@H](NC(=O)C1=CC=C2C=CC=C21)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide?
The InChIKey is GPAUKUWZNAEPNY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)13(15(20)17-4)18-14(19)12-9-8-10-6-5-7-11(10)12/h5-9,13H,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide?
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 141292995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).