(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride

C14H20ClN3O3 — CID 120787107

IUPAC(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2cccc(C(N)=O)c2)O1
InChIInChI=1S/C14H19N3O3.ClH/c15-7-11-4-5-12(20-11)14(19)17-8-9-2-1-3-10(6-9)13(16)18;/h1-3,6,11-12H,4-5,7-8,15H2,(H2,16,18)(H,17,19);1H/t11-,12+;/m1./s1
InChIKeyARKACTCMESQIMV-LYCTWNKOSA-N
MW313.79 g/mol
LogP0.33
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120787107) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120787107
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2cccc(C(N)=O)c2)O1
InChIInChI=1S/C14H19N3O3.ClH/c15-7-11-4-5-12(20-11)14(19)17-8-9-2-1-3-10(6-9)13(16)18;/h1-3,6,11-12H,4-5,7-8,15H2,(H2,16,18)(H,17,19);1H/t11-,12+;/m1./s1
InChIKeyARKACTCMESQIMV-LYCTWNKOSA-N
XLogP0.33
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride
CID 120785903
5-[(3-carbamoylphenyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102687923
(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120790023
(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120786945
(2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide
CID 120789000
(2S,5R)-5-(aminomethyl)-N-(naphthalen-1-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120786169
(2S,5R)-5-(aminomethyl)-N-[4-(3-carbamoylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120792701
1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 120799937
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methylphenyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120794001
(2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide
CID 120782563
(2S,5R)-5-(aminomethyl)-N-[3-(benzylamino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride
CID 120790955
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786767

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride (CID 120787107) is (2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCc2cccc(C(N)=O)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is ARKACTCMESQIMV-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c15-7-11-4-5-12(20-11)14(19)17-8-9-2-1-3-10(6-9)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-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120787107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).