(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride

C14H19Cl2N3O3 — CID 120790753

IUPAC(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(Cl)c1.Cl
InChIInChI=1S/C14H18ClN3O3.ClH/c1-8(19)17-9-2-4-12(11(15)6-9)18-14(20)13-5-3-10(7-16)21-13;/h2,4,6,10,13H,3,5,7,16H2,1H3,(H,17,19)(H,18,20);1H/t10-,13+;/m1./s1
InChIKeyVVWRIYHTESOUBS-HTKOBJQYSA-N
MW348.23 g/mol
LogP2.16
Rot. Bonds4

About (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120790753) has the molecular formula C14H19Cl2N3O3 and a molecular weight of 348.23 g/mol. Its IUPAC name is (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride
PubChem CID120790753
Molecular FormulaC14H19Cl2N3O3
Molecular Weight348.23 g/mol
Exact Mass347.08
IUPAC Name(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(Cl)c1.Cl
InChIInChI=1S/C14H18ClN3O3.ClH/c1-8(19)17-9-2-4-12(11(15)6-9)18-14(20)13-5-3-10(7-16)21-13;/h2,4,6,10,13H,3,5,7,16H2,1H3,(H,17,19)(H,18,20);1H/t10-,13+;/m1./s1
InChIKeyVVWRIYHTESOUBS-HTKOBJQYSA-N
XLogP2.16
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide
CID 120790754
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
N-[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-2-chlorophenyl]furan-2-carboxamide;hydrochloride
CID 120789239
(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
CID 120783154
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787010
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 120783138
5-(aminomethyl)-N-(4-chloro-3-pyridinyl)oxolane-2-carboxamide
CID 83167410
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786482
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120798661
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride (CID 120790753) is (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride is CC(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)c(Cl)c1.Cl.
What is the InChIKey of (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is VVWRIYHTESOUBS-HTKOBJQYSA-N. The full InChI is InChI=1S/C14H18ClN3O3.ClH/c1-8(19)17-9-2-4-12(11(15)6-9)18-14(20)13-5-3-10(7-16)21-13;/h2,4,6,10,13H,3,5,7,16H2,1H3,(H,17,19)(H,18,20);1H/t10-,13+;/m1./s1.
What are the key properties of (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 348.23 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120790753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).