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

C19H26N2O3 — CID 159621945

IUPACN-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(C)ONC(=O)[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C
InChIInChI=1S/C19H26N2O3/c1-18(2,3)15(17(23)21-24-19(4,5)6)20-16(22)14-11-10-12-8-7-9-13(12)14/h7-11,15H,1-6H3,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKeyMNZRSTXGIQRDJO-OAHLLOKOSA-N
MW330.43 g/mol
LogP2.73
Rot. Bonds4

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

N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide (PubChem CID 159621945) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide
PubChem CID159621945
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC NameN-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(C)ONC(=O)[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C
InChIInChI=1S/C19H26N2O3/c1-18(2,3)15(17(23)21-24-19(4,5)6)20-16(22)14-11-10-12-8-7-9-13(12)14/h7-11,15H,1-6H3,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKeyMNZRSTXGIQRDJO-OAHLLOKOSA-N
XLogP2.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylpropan-2-yl)pentalene-1-carboxamide
CID 141292888
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]cyclopenta-1,3-diene-1-carboxamide
CID 161024126
N-(2-pyridin-2-ylpropan-2-yl)pentalene-1-carboxamide
CID 141292841
N-[1-[(2-methylpropan-2-yl)oxyamino]-1-oxopropan-2-yl]benzamide
CID 82724139
2,3-dimethyl-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutanoic acid
CID 103499035
2-methoxyethyl N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 145466025
2-(carbamoylamino)-N-[(2-methylpropan-2-yl)oxy]-2-phenylacetamide
CID 82723266
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropanoate
CID 10798185
2,2-dimethyl-N-[1-[(2-methylpropan-2-yl)oxyamino]-1-oxopropan-2-yl]propanamide
CID 82724608
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide (CID 159621945) is N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide is CC(C)(C)ONC(=O)[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide?
The InChIKey is MNZRSTXGIQRDJO-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-18(2,3)15(17(23)21-24-19(4,5)6)20-16(22)14-11-10-12-8-7-9-13(12)14/h7-11,15H,1-6H3,(H,20,22)(H,21,23)/t15-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide?
N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 159621945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).