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

C13H20N2O2 — CID 161024126

IUPACN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)C1=CC=CC1)C(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-13(2,3)10(12(17)14-4)15-11(16)9-7-5-6-8-9/h5-7,10H,8H2,1-4H3,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKeyTYTKDUWAVIKPRD-SNVBAGLBSA-N
MW236.31 g/mol
LogP1.15
Rot. Bonds3

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

N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide (PubChem CID 161024126) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide
PubChem CID161024126
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)C1=CC=CC1)C(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-13(2,3)10(12(17)14-4)15-11(16)9-7-5-6-8-9/h5-7,10H,8H2,1-4H3,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKeyTYTKDUWAVIKPRD-SNVBAGLBSA-N
XLogP1.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 175780118
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 171674841
N-[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2,4-difluorobenzamide
CID 1480088
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2,4-difluorobenzamide
CID 1480087
N-(1-hydroxy-2-methylpropan-2-yl)cyclopenta-1,3-diene-1-carboxamide
CID 141292944
(2S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
CID 123395125
N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide
CID 40532455
(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide
CID 1477148
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 171676565
2-methoxyethyl N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 145466025
N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 159621945
5-cyclopropyl-6-(cyclopropylmethoxy)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 71087382

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide (CID 161024126) is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide is CNC(=O)[C@@H](NC(=O)C1=CC=CC1)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide?
The InChIKey is TYTKDUWAVIKPRD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)10(12(17)14-4)15-11(16)9-7-5-6-8-9/h5-7,10H,8H2,1-4H3,(H,14,17)(H,15,16)/t10-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide?
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]cyclopenta-1,3-diene-1-carboxamide has a molecular weight of 236.31 g/mol, XLogP of 1.15, 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]cyclopenta-1,3-diene-1-carboxamide is sourced from PubChem (CID 161024126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).