N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide

C16H22N2O4 — CID 97309175

IUPACN-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide
SMILESCC(C)O[C@@H]1C[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C1(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)22-14-9-13(16(14,3)4)17-15(19)11-6-5-7-12(8-11)18(20)21/h5-8,10,13-14H,9H2,1-4H3,(H,17,19)/t13-,14+/m0/s1
InChIKeyKATSGQSXKOUDBX-UONOGXRCSA-N
MW306.36 g/mol
LogP2.92
Rot. Bonds5

About N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide

N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide (PubChem CID 97309175) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide
PubChem CID97309175
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC NameN-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide
SMILESCC(C)O[C@@H]1C[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C1(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)22-14-9-13(16(14,3)4)17-15(19)11-6-5-7-12(8-11)18(20)21/h5-8,10,13-14H,9H2,1-4H3,(H,17,19)/t13-,14+/m0/s1
InChIKeyKATSGQSXKOUDBX-UONOGXRCSA-N
XLogP2.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 113252924
3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 2802653
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide
CID 761570
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide
CID 95976044
3-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-5-nitrobenzamide
CID 114631199
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide?
The IUPAC name of N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide (CID 97309175) is N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide is CC(C)O[C@@H]1C[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C1(C)C.
What is the InChIKey of N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide?
The InChIKey is KATSGQSXKOUDBX-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)22-14-9-13(16(14,3)4)17-15(19)11-6-5-7-12(8-11)18(20)21/h5-8,10,13-14H,9H2,1-4H3,(H,17,19)/t13-,14+/m0/s1.
What are the key properties of N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide?
N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide has a molecular weight of 306.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide is sourced from PubChem (CID 97309175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).