(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

C52H82N6O7 — CID 159065930

IUPAC(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
SMILESCC.CC.CC.CN1CC(c2ccccc2)CC(NC(=O)OC(C)(C)C)C1=O.CN1C[C@H](c2ccccc2)C[C@H](N)C1=O.CN1C[C@H](c2ccccc2)C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/2C17H24N2O3.C12H16N2O.3C2H6/c2*1-17(2,3)22-16(21)18-14-10-13(11-19(4)15(14)20)12-8-6-5-7-9-12;1-14-8-10(7-11(13)12(14)15)9-5-3-2-4-6-9;3*1-2/h2*5-9,13-14H,10-11H2,1-4H3,(H,18,21);2-6,10-11H,7-8,13H2,1H3;3*1-2H3/t13-,14+;;10-,11+;;;/m1.1.../s1
InChIKeyJZAZHXWCYKPSBW-OFEZMPTPSA-N
MW903.26 g/mol
LogP9.09
Rot. Bonds5

About (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

(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 (PubChem CID 159065930) has the molecular formula C52H82N6O7 and a molecular weight of 903.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159065930
Molecular FormulaC52H82N6O7
Molecular Weight903.26 g/mol
Exact Mass902.62
IUPAC Name(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
SMILESCC.CC.CC.CN1CC(c2ccccc2)CC(NC(=O)OC(C)(C)C)C1=O.CN1C[C@H](c2ccccc2)C[C@H](N)C1=O.CN1C[C@H](c2ccccc2)C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/2C17H24N2O3.C12H16N2O.3C2H6/c2*1-17(2,3)22-16(21)18-14-10-13(11-19(4)15(14)20)12-8-6-5-7-9-12;1-14-8-10(7-11(13)12(14)15)9-5-3-2-4-6-9;3*1-2/h2*5-9,13-14H,10-11H2,1-4H3,(H,18,21);2-6,10-11H,7-8,13H2,1H3;3*1-2H3/t13-,14+;;10-,11+;;;/m1.1.../s1
InChIKeyJZAZHXWCYKPSBW-OFEZMPTPSA-N
XLogP9.09
TPSA163.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.26
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
tert-butyl N-(2-oxo-5-phenylpiperidin-3-yl)carbamate
CID 123848326
tert-butyl N-(1-acetyl-5-phenylpiperidin-3-yl)carbamate
CID 112544487
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-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
lithium;tert-butyl N-[(2S,6S)-4-(cyclopropylmethyl)-5-oxo-2-phenyl-1,4-thiazepan-6-yl]carbamate;hydroxide
CID 162144062
tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate
CID 139885591
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.CC.CC.CN1CC(c2ccccc2)CC(NC(=O)OC(C)(C)C)C1=O.CN1C[C@H](c2ccccc2)C[C@H](N)C1=O.CN1C[C@H](c2ccccc2)C[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of (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?
The InChIKey is JZAZHXWCYKPSBW-OFEZMPTPSA-N. The full InChI is InChI=1S/2C17H24N2O3.C12H16N2O.3C2H6/c2*1-17(2,3)22-16(21)18-14-10-13(11-19(4)15(14)20)12-8-6-5-7-9-12;1-14-8-10(7-11(13)12(14)15)9-5-3-2-4-6-9;3*1-2/h2*5-9,13-14H,10-11H2,1-4H3,(H,18,21);2-6,10-11H,7-8,13H2,1H3;3*1-2H3/t13-,14+;;10-,11+;;;/m1.1.../s1.
What are the key properties of (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?
(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 has a molecular weight of 903.26 g/mol, XLogP of 9.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159065930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).