(2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride

C17H24BrClN2O2 — CID 120927212

IUPAC(2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCC1(c2cccc(Br)c2)CCC1.Cl
InChIInChI=1S/C17H23BrN2O2.ClH/c1-12-15(19-8-9-22-12)16(21)20-11-17(6-3-7-17)13-4-2-5-14(18)10-13;/h2,4-5,10,12,15,19H,3,6-9,11H2,1H3,(H,20,21);1H/t12-,15+;/m1./s1
InChIKeyNOCRJNSUBCLEQY-YLCXCWDSSA-N
MW403.75 g/mol
LogP2.79
Rot. Bonds4

About (2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride

(2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride (PubChem CID 120927212) has the molecular formula C17H24BrClN2O2 and a molecular weight of 403.75 g/mol. Its IUPAC name is (2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
PubChem CID120927212
Molecular FormulaC17H24BrClN2O2
Molecular Weight403.75 g/mol
Exact Mass402.07
IUPAC Name(2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCC1(c2cccc(Br)c2)CCC1.Cl
InChIInChI=1S/C17H23BrN2O2.ClH/c1-12-15(19-8-9-22-12)16(21)20-11-17(6-3-7-17)13-4-2-5-14(18)10-13;/h2,4-5,10,12,15,19H,3,6-9,11H2,1H3,(H,20,21);1H/t12-,15+;/m1./s1
InChIKeyNOCRJNSUBCLEQY-YLCXCWDSSA-N
XLogP2.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-methyl-N-[(1-phenylcyclobutyl)methyl]morpholine-3-carboxamide;hydrochloride
CID 120920621
(2R,3S)-N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120934617
(2R,3S)-N-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide
CID 120930587
N-[[1-(3-bromophenyl)cyclobutyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119301103
N-[[1-(3-bromophenyl)cyclopropyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 119786264
(2R,3S)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120927495
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]morpholine-3-carboxamide
CID 119738787
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119738816
(2R,3S)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylmorpholine-3-carboxamide
CID 120927845
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
N-[[1-(3-bromophenyl)cyclobutyl]methyl]piperidine-3-carboxamide
CID 119301112
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119744834

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride (CID 120927212) is (2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride is C[C@H]1OCCN[C@@H]1C(=O)NCC1(c2cccc(Br)c2)CCC1.Cl.
What is the InChIKey of (2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The InChIKey is NOCRJNSUBCLEQY-YLCXCWDSSA-N. The full InChI is InChI=1S/C17H23BrN2O2.ClH/c1-12-15(19-8-9-22-12)16(21)20-11-17(6-3-7-17)13-4-2-5-14(18)10-13;/h2,4-5,10,12,15,19H,3,6-9,11H2,1H3,(H,20,21);1H/t12-,15+;/m1./s1.
What are the key properties of (2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
(2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride has a molecular weight of 403.75 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120927212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).