(2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide

C17H25ClN2O2 — CID 120794616

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide
SMILESCC(C)CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O2/c1-11(2)9-15(12-3-5-13(18)6-4-12)20-17(21)16-8-7-14(10-19)22-16/h3-6,11,14-16H,7-10,19H2,1-2H3,(H,20,21)/t14-,15?,16+/m1/s1
InChIKeyWEVXLKSQCZSVFC-TUOGLVOQSA-N
MW324.85 g/mol
LogP3.05
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide (PubChem CID 120794616) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide
PubChem CID120794616
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide
SMILESCC(C)CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O2/c1-11(2)9-15(12-3-5-13(18)6-4-12)20-17(21)16-8-7-14(10-19)22-16/h3-6,11,14-16H,7-10,19H2,1-2H3,(H,20,21)/t14-,15?,16+/m1/s1
InChIKeyWEVXLKSQCZSVFC-TUOGLVOQSA-N
XLogP3.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide
CID 120791690
(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
CID 120784542
(2S,5R)-5-(aminomethyl)-N-[1-(3,4-difluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784096
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120784333
(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-(2-propoxyphenyl)butyl]oxolane-2-carboxamide
CID 120796178
(2S,5R)-5-(aminomethyl)-N-(1,2-diphenylethyl)oxolane-2-carboxamide
CID 120784380
(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120795105
(2S,5R)-5-(aminomethyl)-N-[2-(2-chlorophenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
CID 120790575
(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120789179
(2S,5R)-5-(aminomethyl)-N-[1-(2,4-dichlorophenyl)propan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120790579
(2S,5R)-5-(aminomethyl)-N-[2-(4-chlorophenyl)ethyl]oxolane-2-carboxamide
CID 120783060
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide (CID 120794616) is (2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide is CC(C)CC(NC(=O)[C@@H]1CC[C@H](CN)O1)c1ccc(Cl)cc1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide?
The InChIKey is WEVXLKSQCZSVFC-TUOGLVOQSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-11(2)9-15(12-3-5-13(18)6-4-12)20-17(21)16-8-7-14(10-19)22-16/h3-6,11,14-16H,7-10,19H2,1-2H3,(H,20,21)/t14-,15?,16+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide has a molecular weight of 324.85 g/mol, XLogP of 3.05, 6 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-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide is sourced from PubChem (CID 120794616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).