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

C16H20N2O3 — CID 158337034

IUPACN-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCN(O)C(=O)[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-16(2,3)13(15(20)18(4)21)17-14(19)12-9-8-10-6-5-7-11(10)12/h5-9,13,21H,1-4H3,(H,17,19)/t13-/m1/s1
InChIKeyGQSAVZUQCSULAR-CYBMUJFWSA-N
MW288.35 g/mol
LogP1.73
Rot. Bonds3

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

N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide (PubChem CID 158337034) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
PubChem CID158337034
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCN(O)C(=O)[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-16(2,3)13(15(20)18(4)21)17-14(19)12-9-8-10-6-5-7-11(10)12/h5-9,13,21H,1-4H3,(H,17,19)/t13-/m1/s1
InChIKeyGQSAVZUQCSULAR-CYBMUJFWSA-N
XLogP1.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide
CID 159358761
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141292850
N-[(2S)-1-(hydroxyamino)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 141292883
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)pentalene-1-carboxamide
CID 141292985
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 141292995
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141293089
N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 153906396
N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 154461831
N-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 157125300
N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 158965624
N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 159061926
N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 159621945

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide (CID 158337034) is N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide is CN(O)C(=O)[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
The InChIKey is GQSAVZUQCSULAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)13(15(20)18(4)21)17-14(19)12-9-8-10-6-5-7-11(10)12/h5-9,13,21H,1-4H3,(H,17,19)/t13-/m1/s1.
What are the key properties of N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 158337034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).