2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide

C14H18BrNO2 — CID 129381319

IUPAC2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)N[C@H]2C[C@@H](O)C2(C)C)c1
InChIInChI=1S/C14H18BrNO2/c1-8-4-5-10(15)9(6-8)13(18)16-11-7-12(17)14(11,2)3/h4-6,11-12,17H,7H2,1-3H3,(H,16,18)/t11-,12+/m0/s1
InChIKeyMETVAQBGSXRFAG-NWDGAFQWSA-N
MW312.21 g/mol
LogP2.65
Rot. Bonds2

About 2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide

2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide (PubChem CID 129381319) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide
PubChem CID129381319
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)N[C@H]2C[C@@H](O)C2(C)C)c1
InChIInChI=1S/C14H18BrNO2/c1-8-4-5-10(15)9(6-8)13(18)16-11-7-12(17)14(11,2)3/h4-6,11-12,17H,7H2,1-3H3,(H,16,18)/t11-,12+/m0/s1
InChIKeyMETVAQBGSXRFAG-NWDGAFQWSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dibromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114629951
2-bromo-5-fluoro-N-[(1R,3R)-3-hydroxy-2,2-dimethylcyclobutyl]benzamide
CID 124572619
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-2-bromo-5-methylbenzamide
CID 81111796
2,5-dibromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)thiophene-3-carboxamide
CID 104956536
3-bromo-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 104956529
N-(3-amino-2,2-dimethylcyclobutyl)-2,5-dimethylbenzamide
CID 114632412
2-[(2-bromo-5-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211629
4-bromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)benzamide
CID 104956518
3-bromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-methoxybenzamide
CID 114629941
N-(1-bicyclo[1.1.1]pentanyl)-2-bromo-5-methylbenzamide
CID 172646961
2-bromo-5-methyl-N-piperidin-4-ylbenzamide
CID 81111210
2-bromo-N-(2,3-dihydro-1H-inden-2-yl)-5-methylbenzamide
CID 104693584

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide?
The IUPAC name of 2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide (CID 129381319) is 2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide is Cc1ccc(Br)c(C(=O)N[C@H]2C[C@@H](O)C2(C)C)c1.
What is the InChIKey of 2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide?
The InChIKey is METVAQBGSXRFAG-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-8-4-5-10(15)9(6-8)13(18)16-11-7-12(17)14(11,2)3/h4-6,11-12,17H,7H2,1-3H3,(H,16,18)/t11-,12+/m0/s1.
What are the key properties of 2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide?
2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide has a molecular weight of 312.21 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S,3R)-3-hydroxy-2,2-dimethylcyclobutyl]-5-methylbenzamide is sourced from PubChem (CID 129381319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).