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

C20H26N2O3 — CID 154461831

IUPACN-[(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
SMILESCC(C)(C)ONC(=O)[C@@H](NC(=O)C1=C2C=C3CC3=C2C=C1)C(C)(C)C
InChIInChI=1S/C20H26N2O3/c1-19(2,3)16(18(24)22-25-20(4,5)6)21-17(23)13-8-7-12-14-9-11(14)10-15(12)13/h7-8,10,16H,9H2,1-6H3,(H,21,23)(H,22,24)/t16-/m1/s1
InChIKeyGTOYNRDYBDIRCC-MRXNPFEDSA-N
MW342.44 g/mol
LogP2.87
Rot. Bonds4

About 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

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 (PubChem CID 154461831) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID154461831
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC NameN-[(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
SMILESCC(C)(C)ONC(=O)[C@@H](NC(=O)C1=C2C=C3CC3=C2C=C1)C(C)(C)C
InChIInChI=1S/C20H26N2O3/c1-19(2,3)16(18(24)22-25-20(4,5)6)21-17(23)13-8-7-12-14-9-11(14)10-15(12)13/h7-8,10,16H,9H2,1-6H3,(H,21,23)(H,22,24)/t16-/m1/s1
InChIKeyGTOYNRDYBDIRCC-MRXNPFEDSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.87
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-[(2S)-3,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]pentalene-1-carboxamide
CID 159358761
N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1(9),3,5,7-tetraene-7-carboxamide
CID 123320057
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-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 153906397
N-[(2S)-1-(methoxyamino)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 157125300
N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 157943150
N-[(2S)-1-[hydroxy(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
CID 158337034

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)ONC(=O)[C@@H](NC(=O)C1=C2C=C3CC3=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]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is GTOYNRDYBDIRCC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-19(2,3)16(18(24)22-25-20(4,5)6)21-17(23)13-8-7-12-14-9-11(14)10-15(12)13/h7-8,10,16H,9H2,1-6H3,(H,21,23)(H,22,24)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 342.44 g/mol, XLogP of 2.87, 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]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 154461831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).