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

C17H22N2O3 — CID 159061926

IUPACN-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCON(C)C(=O)[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C
InChIInChI=1S/C17H22N2O3/c1-17(2,3)14(16(21)19(4)22-5)18-15(20)13-10-9-11-7-6-8-12(11)13/h6-10,14H,1-5H3,(H,18,20)/t14-/m1/s1
InChIKeyJYOSHTFSRYRGOJ-CQSZACIVSA-N
MW302.37 g/mol
LogP1.90
Rot. Bonds4

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

N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide (PubChem CID 159061926) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
PubChem CID159061926
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCON(C)C(=O)[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C
InChIInChI=1S/C17H22N2O3/c1-17(2,3)14(16(21)19(4)22-5)18-15(20)13-10-9-11-7-6-8-12(11)13/h6-10,14H,1-5H3,(H,18,20)/t14-/m1/s1
InChIKeyJYOSHTFSRYRGOJ-CQSZACIVSA-N
XLogP1.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
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-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide
CID 159358761
(E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide
CID 87660238
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-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 158337034
N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 158965624

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide (CID 159061926) is N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide is CON(C)C(=O)[C@@H](NC(=O)C1=C2C=CC=C2C=C1)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
The InChIKey is JYOSHTFSRYRGOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)14(16(21)19(4)22-5)18-15(20)13-10-9-11-7-6-8-12(11)13/h6-10,14H,1-5H3,(H,18,20)/t14-/m1/s1.
What are the key properties of N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[methoxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 159061926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).