(2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide

C14H19BrN2O3 — CID 120788732

IUPAC(2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide
SMILESCOc1ccc(Br)c(CNC(=O)[C@@H]2CC[C@H](CN)O2)c1
InChIInChI=1S/C14H19BrN2O3/c1-19-10-2-4-12(15)9(6-10)8-17-14(18)13-5-3-11(7-16)20-13/h2,4,6,11,13H,3,5,7-8,16H2,1H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyGULMOVBLLDOFSA-YPMHNXCESA-N
MW343.22 g/mol
LogP1.58
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide (PubChem CID 120788732) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide
PubChem CID120788732
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide
SMILESCOc1ccc(Br)c(CNC(=O)[C@@H]2CC[C@H](CN)O2)c1
InChIInChI=1S/C14H19BrN2O3/c1-19-10-2-4-12(15)9(6-10)8-17-14(18)13-5-3-11(7-16)20-13/h2,4,6,11,13H,3,5,7-8,16H2,1H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyGULMOVBLLDOFSA-YPMHNXCESA-N
XLogP1.58
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785931
(2S,5R)-5-(aminomethyl)-N-[(4-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120792654
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 120794968
(2S,5R)-5-(aminomethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120788549
(2S,5R)-5-(aminomethyl)-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120796035
2-amino-N-[(2-bromo-5-methoxyphenyl)methyl]acetamide
CID 119297083
(2S,5R)-5-(aminomethyl)-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]oxolane-2-carboxamide
CID 120789842
N-[2-[(2-bromo-5-methoxyphenyl)methylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 47328613
(2S,5R)-5-(aminomethyl)-N-[(2-phenoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120790433
(2S,5R)-5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786007
(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120786945
(2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120797320

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide (CID 120788732) is (2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide is COc1ccc(Br)c(CNC(=O)[C@@H]2CC[C@H](CN)O2)c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide?
The InChIKey is GULMOVBLLDOFSA-YPMHNXCESA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-19-10-2-4-12(15)9(6-10)8-17-14(18)13-5-3-11(7-16)20-13/h2,4,6,11,13H,3,5,7-8,16H2,1H3,(H,17,18)/t11-,13+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide has a molecular weight of 343.22 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[(2-bromo-5-methoxyphenyl)methyl]oxolane-2-carboxamide is sourced from PubChem (CID 120788732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).