tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate

C20H26N2O3 — CID 172548452

IUPACtert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#Cc1ccccc1)C[C@@H]1CCCNC1=O
InChIInChI=1S/C20H26N2O3/c1-20(2,3)25-19(24)22-17(12-11-15-8-5-4-6-9-15)14-16-10-7-13-21-18(16)23/h4-6,8-9,16-17H,7,10,13-14H2,1-3H3,(H,21,23)(H,22,24)/t16-,17?/m0/s1
InChIKeyNEDAMCZUCXTHCX-BHWOMJMDSA-N
MW342.44 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate

tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate (PubChem CID 172548452) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate
PubChem CID172548452
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nametert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#Cc1ccccc1)C[C@@H]1CCCNC1=O
InChIInChI=1S/C20H26N2O3/c1-20(2,3)25-19(24)22-17(12-11-15-8-5-4-6-9-15)14-16-10-7-13-21-18(16)23/h4-6,8-9,16-17H,7,10,13-14H2,1-3H3,(H,21,23)(H,22,24)/t16-,17?/m0/s1
InChIKeyNEDAMCZUCXTHCX-BHWOMJMDSA-N
XLogP2.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
CID 122384994
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] benzoate
CID 162695583
tert-butyl N-[1-oxo-3-(2-oxopiperidin-3-yl)-1-[(6-oxo-1H-pyridin-3-yl)amino]propan-2-yl]carbamate
CID 166390870
tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 164544240
tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate
CID 10756971
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane
CID 168941896
tert-butyl N-[(2S)-3,4,4-trihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamate
CID 166936770
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 167142242
2-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]benzoic acid
CID 175424458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate (CID 172548452) is tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate is CC(C)(C)OC(=O)NC(C#Cc1ccccc1)C[C@@H]1CCCNC1=O.
What is the InChIKey of tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate?
The InChIKey is NEDAMCZUCXTHCX-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-20(2,3)25-19(24)22-17(12-11-15-8-5-4-6-9-15)14-16-10-7-13-21-18(16)23/h4-6,8-9,16-17H,7,10,13-14H2,1-3H3,(H,21,23)(H,22,24)/t16-,17?/m0/s1.
What are the key properties of tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate?
tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate has a molecular weight of 342.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3S)-2-oxopiperidin-3-yl]-4-phenylbut-3-yn-2-yl]carbamate is sourced from PubChem (CID 172548452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).