(2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide

C18H28N2O2 — CID 120795396

IUPAC(2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide
SMILESCc1cccc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)C(C)(C)C)c1
InChIInChI=1S/C18H28N2O2/c1-12-6-5-7-13(10-12)16(18(2,3)4)20-17(21)15-9-8-14(11-19)22-15/h5-7,10,14-16H,8-9,11,19H2,1-4H3,(H,20,21)/t14-,15+,16?/m1/s1
InChIKeySAJVDEYAFCHQPM-YSPPHNQVSA-N
MW304.43 g/mol
LogP2.70
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide (PubChem CID 120795396) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide
PubChem CID120795396
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide
SMILESCc1cccc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)C(C)(C)C)c1
InChIInChI=1S/C18H28N2O2/c1-12-6-5-7-13(10-12)16(18(2,3)4)20-17(21)15-9-8-14(11-19)22-15/h5-7,10,14-16H,8-9,11,19H2,1-4H3,(H,20,21)/t14-,15+,16?/m1/s1
InChIKeySAJVDEYAFCHQPM-YSPPHNQVSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propyl]oxolane-2-carboxamide;hydrochloride
CID 120794703
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenyl)propan-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120794223
(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dimethylphenyl)ethyl]oxolane-2-carboxamide
CID 120793696
(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-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787079
(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-[(1S)-1-pyridin-3-ylethyl]oxolane-2-carboxamide
CID 120799038
(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120795105
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methylphenyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120794001
(2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(2-methylphenyl)methyl]oxolane-2-carboxamide
CID 120793016

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide (CID 120795396) is (2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide is Cc1cccc(C(NC(=O)[C@@H]2CC[C@H](CN)O2)C(C)(C)C)c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide?
The InChIKey is SAJVDEYAFCHQPM-YSPPHNQVSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-12-6-5-7-13(10-12)16(18(2,3)4)20-17(21)15-9-8-14(11-19)22-15/h5-7,10,14-16H,8-9,11,19H2,1-4H3,(H,20,21)/t14-,15+,16?/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide has a molecular weight of 304.43 g/mol, XLogP of 2.70, 4 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-[2,2-dimethyl-1-(3-methylphenyl)propyl]oxolane-2-carboxamide is sourced from PubChem (CID 120795396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).