(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride

C13H18BrClN2O2 — CID 120785931

IUPAC(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2ccccc2Br)O1
InChIInChI=1S/C13H17BrN2O2.ClH/c14-11-4-2-1-3-9(11)8-16-13(17)12-6-5-10(7-15)18-12;/h1-4,10,12H,5-8,15H2,(H,16,17);1H/t10-,12+;/m1./s1
InChIKeyNVQJDNUURXQWMW-IYJPBCIQSA-N
MW349.66 g/mol
LogP1.99
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120785931) has the molecular formula C13H18BrClN2O2 and a molecular weight of 349.66 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120785931
Molecular FormulaC13H18BrClN2O2
Molecular Weight349.66 g/mol
Exact Mass348.02
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2ccccc2Br)O1
InChIInChI=1S/C13H17BrN2O2.ClH/c14-11-4-2-1-3-9(11)8-16-13(17)12-6-5-10(7-15)18-12;/h1-4,10,12H,5-8,15H2,(H,16,17);1H/t10-,12+;/m1./s1
InChIKeyNVQJDNUURXQWMW-IYJPBCIQSA-N
XLogP1.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(naphthalen-1-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120786169
(2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785869
(2S,5R)-5-(aminomethyl)-N-[(2-phenoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120790433
(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134
(2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120797320
(2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120788732
(2S,5R)-5-(aminomethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120797326
(2S,5R)-5-(aminomethyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120797845
(2S,5R)-5-(aminomethyl)-N-[(2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
CID 120798390
(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786721
(2S,5R)-5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786007
(2S,5R)-5-(aminomethyl)-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide
CID 120799112

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride (CID 120785931) is (2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCc2ccccc2Br)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is NVQJDNUURXQWMW-IYJPBCIQSA-N. The full InChI is InChI=1S/C13H17BrN2O2.ClH/c14-11-4-2-1-3-9(11)8-16-13(17)12-6-5-10(7-15)18-12;/h1-4,10,12H,5-8,15H2,(H,16,17);1H/t10-,12+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 349.66 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120785931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).