(2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride

C15H22ClN3O4 — CID 120788355

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(OCCC(N)=O)cc2)O1
InChIInChI=1S/C15H21N3O4.ClH/c16-9-12-5-6-13(22-12)15(20)18-10-1-3-11(4-2-10)21-8-7-14(17)19;/h1-4,12-13H,5-9,16H2,(H2,17,19)(H,18,20);1H/t12-,13+;/m1./s1
InChIKeyVREPVCROSOMPCJ-KZCZEQIWSA-N
MW343.81 g/mol
LogP0.81
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120788355) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120788355
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(OCCC(N)=O)cc2)O1
InChIInChI=1S/C15H21N3O4.ClH/c16-9-12-5-6-13(22-12)15(20)18-10-1-3-11(4-2-10)21-8-7-14(17)19;/h1-4,12-13H,5-9,16H2,(H2,17,19)(H,18,20);1H/t12-,13+;/m1./s1
InChIKeyVREPVCROSOMPCJ-KZCZEQIWSA-N
XLogP0.81
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[4-(2,2-difluoroethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120795411
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785287
(2S,5R)-5-(aminomethyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]oxolane-2-carboxamide
CID 120786454
(2S,5R)-5-(aminomethyl)-N-[4-(pyridin-4-ylmethoxy)phenyl]oxolane-2-carboxamide
CID 120799964
(2S,5R)-5-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 120782892
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[4-[(2-fluorophenyl)methoxy]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120791011
(2S,5R)-5-(aminomethyl)-N-(4-cyclohexyloxyphenyl)oxolane-2-carboxamide
CID 120793998
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785449

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120788355) is (2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(OCCC(N)=O)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is VREPVCROSOMPCJ-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H21N3O4.ClH/c16-9-12-5-6-13(22-12)15(20)18-10-1-3-11(4-2-10)21-8-7-14(17)19;/h1-4,12-13H,5-9,16H2,(H2,17,19)(H,18,20);1H/t12-,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 343.81 g/mol, XLogP of 0.81, 7 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-[4-(3-amino-3-oxopropoxy)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120788355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).