(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride

C15H21Cl2N3O3 — CID 120786579

IUPAC(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCCNC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C15H20ClN3O3.ClH/c1-2-18-14(20)11-5-3-9(16)7-12(11)19-15(21)13-6-4-10(8-17)22-13;/h3,5,7,10,13H,2,4,6,8,17H2,1H3,(H,18,20)(H,19,21);1H/t10-,13+;/m1./s1
InChIKeyOZYDFCWCSWHVER-HTKOBJQYSA-N
MW362.26 g/mol
LogP1.96
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120786579) has the molecular formula C15H21Cl2N3O3 and a molecular weight of 362.26 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120786579
Molecular FormulaC15H21Cl2N3O3
Molecular Weight362.26 g/mol
Exact Mass361.10
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCCNC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C15H20ClN3O3.ClH/c1-2-18-14(20)11-5-3-9(16)7-12(11)19-15(21)13-6-4-10(8-17)22-13;/h3,5,7,10,13H,2,4,6,8,17H2,1H3,(H,18,20)(H,19,21);1H/t10-,13+;/m1./s1
InChIKeyOZYDFCWCSWHVER-HTKOBJQYSA-N
XLogP1.96
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120798661
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(cyclopropylamino)phenyl]oxolane-2-carboxamide
CID 120798578
(2S,4S)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120621169
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride
CID 120790753
(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide
CID 120790754
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787008
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787010
(2S,5R)-5-(aminomethyl)-N-[2,4-difluoro-5-(propylsulfonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120791589

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120786579) is (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride is CCNC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1CC[C@H](CN)O1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is OZYDFCWCSWHVER-HTKOBJQYSA-N. The full InChI is InChI=1S/C15H20ClN3O3.ClH/c1-2-18-14(20)11-5-3-9(16)7-12(11)19-15(21)13-6-4-10(8-17)22-13;/h3,5,7,10,13H,2,4,6,8,17H2,1H3,(H,18,20)(H,19,21);1H/t10-,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 362.26 g/mol, XLogP of 1.96, 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-[5-chloro-2-(ethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120786579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).