(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride

C12H15Cl2FN2O2 — CID 120786045

IUPAC(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C12H14ClFN2O2.ClH/c13-9-3-1-7(5-10(9)14)16-12(17)11-4-2-8(6-15)18-11;/h1,3,5,8,11H,2,4,6,15H2,(H,16,17);1H/t8-,11+;/m1./s1
InChIKeyLFEHCNNCOXSHKP-NINOIYOQSA-N
MW309.17 g/mol
LogP2.35
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120786045) has the molecular formula C12H15Cl2FN2O2 and a molecular weight of 309.17 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
PubChem CID120786045
Molecular FormulaC12H15Cl2FN2O2
Molecular Weight309.17 g/mol
Exact Mass308.05
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C12H14ClFN2O2.ClH/c13-9-3-1-7(5-10(9)14)16-12(17)11-4-2-8(6-15)18-11;/h1,3,5,8,11H,2,4,6,15H2,(H,16,17);1H/t8-,11+;/m1./s1
InChIKeyLFEHCNNCOXSHKP-NINOIYOQSA-N
XLogP2.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 120783138
(2S,5R)-5-(aminomethyl)-N-(4-bromo-3-fluorophenyl)oxolane-2-carboxamide
CID 120785826
(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride
CID 120791203
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787010
(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
CID 120783154
(2S,5R)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide;hydrochloride
CID 120790753
(2S,5R)-5-(aminomethyl)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120792795
(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)-N-(4-acetamido-2-chlorophenyl)-5-(aminomethyl)oxolane-2-carboxamide
CID 120790754
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride (CID 120786045) is (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Cl)c(F)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is LFEHCNNCOXSHKP-NINOIYOQSA-N. The full InChI is InChI=1S/C12H14ClFN2O2.ClH/c13-9-3-1-7(5-10(9)14)16-12(17)11-4-2-8(6-15)18-11;/h1,3,5,8,11H,2,4,6,15H2,(H,16,17);1H/t8-,11+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 309.17 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120786045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).