(3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane

C35H56N4O4 — CID 159969067

IUPAC(3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane
SMILESCC.CC.C[C@@H]1[C@H](c2ccccc2)C[C@H](N)C(=O)N1C.C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C
InChIInChI=1S/C18H26N2O3.C13H18N2O.2C2H6/c1-12-14(13-9-7-6-8-10-13)11-15(16(21)20(12)5)19-17(22)23-18(2,3)4;1-9-11(10-6-4-3-5-7-10)8-12(14)13(16)15(9)2;2*1-2/h6-10,12,14-15H,11H2,1-5H3,(H,19,22);3-7,9,11-12H,8,14H2,1-2H3;2*1-2H3/t12-,14-,15+;9-,11-,12+;;/m11../s1
InChIKeyOEHPGNVLFKAKNQ-HEDRSVINSA-N
MW596.86 g/mol
LogP6.31
Rot. Bonds3

About (3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane

(3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane (PubChem CID 159969067) has the molecular formula C35H56N4O4 and a molecular weight of 596.86 g/mol. Its IUPAC name is (3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane.

Molecular Properties

Compound Name(3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane
PubChem CID159969067
Molecular FormulaC35H56N4O4
Molecular Weight596.86 g/mol
Exact Mass596.43
IUPAC Name(3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane
SMILESCC.CC.C[C@@H]1[C@H](c2ccccc2)C[C@H](N)C(=O)N1C.C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C
InChIInChI=1S/C18H26N2O3.C13H18N2O.2C2H6/c1-12-14(13-9-7-6-8-10-13)11-15(16(21)20(12)5)19-17(22)23-18(2,3)4;1-9-11(10-6-4-3-5-7-10)8-12(14)13(16)15(9)2;2*1-2/h6-10,12,14-15H,11H2,1-5H3,(H,19,22);3-7,9,11-12H,8,14H2,1-2H3;2*1-2H3/t12-,14-,15+;9-,11-,12+;;/m11../s1
InChIKeyOEHPGNVLFKAKNQ-HEDRSVINSA-N
XLogP6.31
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.86
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane with MolForge

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Related Compounds

(3S,5S)-3-amino-1-methyl-5-phenylpiperidin-2-one;tert-butyl N-(1-methyl-2-oxo-5-phenylpiperidin-3-yl)carbamate;tert-butyl N-[(3S,5S)-1-methyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane
CID 159065930
tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate
CID 163974164
tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate
CID 86714874
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
methyl (2S,5R,7S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101343108
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-(2-oxo-5-phenylpiperidin-3-yl)carbamate
CID 123848326
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
(1R,3S)-3-amino-2,3-dihydro-1H-indene-1-carboxamide;(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 158629693
tert-butyl N-(1-acetyl-5-phenylpiperidin-3-yl)carbamate
CID 112544487
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylic acid
CID 72942360

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane?
The IUPAC name of (3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane (CID 159969067) is (3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane.
What is the SMILES notation for (3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane?
The canonical SMILES for (3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane is CC.CC.C[C@@H]1[C@H](c2ccccc2)C[C@H](N)C(=O)N1C.C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C.
What is the InChIKey of (3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane?
The InChIKey is OEHPGNVLFKAKNQ-HEDRSVINSA-N. The full InChI is InChI=1S/C18H26N2O3.C13H18N2O.2C2H6/c1-12-14(13-9-7-6-8-10-13)11-15(16(21)20(12)5)19-17(22)23-18(2,3)4;1-9-11(10-6-4-3-5-7-10)8-12(14)13(16)15(9)2;2*1-2/h6-10,12,14-15H,11H2,1-5H3,(H,19,22);3-7,9,11-12H,8,14H2,1-2H3;2*1-2H3/t12-,14-,15+;9-,11-,12+;;/m11../s1.
What are the key properties of (3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane?
(3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane has a molecular weight of 596.86 g/mol, XLogP of 6.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane is sourced from PubChem (CID 159969067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).