(2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride

C13H16Cl2N4O2 — CID 120795331

IUPAC(2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2nc3c(Cl)cccc3[nH]2)O1
InChIInChI=1S/C13H15ClN4O2.ClH/c14-8-2-1-3-9-11(8)17-13(16-9)18-12(19)10-5-4-7(6-15)20-10;/h1-3,7,10H,4-6,15H2,(H2,16,17,18,19);1H/t7-,10+;/m1./s1
InChIKeyIJNPEQCOVYZSRY-QJVKKXMWSA-N
MW331.20 g/mol
LogP2.08
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120795331) has the molecular formula C13H16Cl2N4O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride
PubChem CID120795331
Molecular FormulaC13H16Cl2N4O2
Molecular Weight331.20 g/mol
Exact Mass330.07
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2nc3c(Cl)cccc3[nH]2)O1
InChIInChI=1S/C13H15ClN4O2.ClH/c14-8-2-1-3-9-11(8)17-13(16-9)18-12(19)10-5-4-7(6-15)20-10;/h1-3,7,10H,4-6,15H2,(H2,16,17,18,19);1H/t7-,10+;/m1./s1
InChIKeyIJNPEQCOVYZSRY-QJVKKXMWSA-N
XLogP2.08
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride (CID 120795331) is (2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2nc3c(Cl)cccc3[nH]2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is IJNPEQCOVYZSRY-QJVKKXMWSA-N. The full InChI is InChI=1S/C13H15ClN4O2.ClH/c14-8-2-1-3-9-11(8)17-13(16-9)18-12(19)10-5-4-7(6-15)20-10;/h1-3,7,10H,4-6,15H2,(H2,16,17,18,19);1H/t7-,10+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 331.20 g/mol, XLogP of 2.08, 3 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-(4-chloro-1H-benzimidazol-2-yl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120795331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).