(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride

C16H25ClN2O2 — CID 120793755

IUPAC(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)C(C)c1ccccc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-11(13-6-4-3-5-7-13)12(2)18-16(19)15-9-8-14(10-17)20-15;/h3-7,11-12,14-15H,8-10,17H2,1-2H3,(H,18,19);1H/t11?,12?,14-,15+;/m1./s1
InChIKeyQULGELCBHMUGRU-BDCSPJDXSA-N
MW312.84 g/mol
LogP2.22
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120793755) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride
PubChem CID120793755
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride
SMILESCC(NC(=O)[C@@H]1CC[C@H](CN)O1)C(C)c1ccccc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-11(13-6-4-3-5-7-13)12(2)18-16(19)15-9-8-14(10-17)20-15;/h3-7,11-12,14-15H,8-10,17H2,1-2H3,(H,18,19);1H/t11?,12?,14-,15+;/m1./s1
InChIKeyQULGELCBHMUGRU-BDCSPJDXSA-N
XLogP2.22
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120795105
(2S,5R)-5-(aminomethyl)-N-[1-(4-phenoxyphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120791365
(2S,5R)-5-(aminomethyl)-N-(1,2-diphenylethyl)oxolane-2-carboxamide
CID 120784380
(2S,5R)-5-(aminomethyl)-N-[1-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784065
(2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787279
(2S,5R)-5-(aminomethyl)-N-[(1S)-1-pyridin-3-ylethyl]oxolane-2-carboxamide
CID 120799038
(2S,5R)-5-(aminomethyl)-N-(2-methoxy-2-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120785607
(2S,5R)-5-(aminomethyl)-N-[2-(2-chlorophenyl)-1-phenylethyl]oxolane-2-carboxamide;hydrochloride
CID 120790575
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
CID 120784542
5-(aminomethyl)-N-[(1S)-1-pyridin-4-ylethyl]oxolane-2-carboxamide
CID 81410076
(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787079

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride (CID 120793755) is (2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride is CC(NC(=O)[C@@H]1CC[C@H](CN)O1)C(C)c1ccccc1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is QULGELCBHMUGRU-BDCSPJDXSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-11(13-6-4-3-5-7-13)12(2)18-16(19)15-9-8-14(10-17)20-15;/h3-7,11-12,14-15H,8-10,17H2,1-2H3,(H,18,19);1H/t11?,12?,14-,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.22, 5 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-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120793755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).