(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride

C14H20ClN3O4 — CID 120785449

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OCC(N)=O)c2)O1
InChIInChI=1S/C14H19N3O4.ClH/c15-7-11-4-5-12(21-11)14(19)17-9-2-1-3-10(6-9)20-8-13(16)18;/h1-3,6,11-12H,4-5,7-8,15H2,(H2,16,18)(H,17,19);1H/t11-,12+;/m1./s1
InChIKeyJWAJXSLGRFGEHM-LYCTWNKOSA-N
MW329.78 g/mol
LogP0.42
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120785449) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120785449
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OCC(N)=O)c2)O1
InChIInChI=1S/C14H19N3O4.ClH/c15-7-11-4-5-12(21-11)14(19)17-9-2-1-3-10(6-9)20-8-13(16)18;/h1-3,6,11-12H,4-5,7-8,15H2,(H2,16,18)(H,17,19);1H/t11-,12+;/m1./s1
InChIKeyJWAJXSLGRFGEHM-LYCTWNKOSA-N
XLogP0.42
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
(2S,5R)-5-(aminomethyl)-N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]oxolane-2-carboxamide
CID 120786558
(2S,5R)-5-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxolane-2-carboxamide
CID 120787434
(2S,5R)-5-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]oxolane-2-carboxamide
CID 120786642
(2S,5R)-5-(aminomethyl)-N-(3-pyridin-2-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride
CID 120800465
(2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide
CID 120790166
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
(2S,5R)-5-(aminomethyl)-N-[3-[(3-fluorophenoxy)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788263
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
(2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120792701
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120785449) is (2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OCC(N)=O)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is JWAJXSLGRFGEHM-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H19N3O4.ClH/c15-7-11-4-5-12(21-11)14(19)17-9-2-1-3-10(6-9)20-8-13(16)18;/h1-3,6,11-12H,4-5,7-8,15H2,(H2,16,18)(H,17,19);1H/t11-,12+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 329.78 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120785449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).