tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate

C19H24N2O3 — CID 164579314

IUPACtert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCC1C#Cc1ccccc1
InChIInChI=1S/C19H24N2O3/c1-19(2,3)24-18(23)20-14-17(22)21-13-7-10-16(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10,13-14H2,1-3H3,(H,20,23)
InChIKeyDIUCHSVPAZRCTN-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate

tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 164579314) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate
PubChem CID164579314
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nametert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCC1C#Cc1ccccc1
InChIInChI=1S/C19H24N2O3/c1-19(2,3)24-18(23)20-14-17(22)21-13-7-10-16(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10,13-14H2,1-3H3,(H,20,23)
InChIKeyDIUCHSVPAZRCTN-UHFFFAOYSA-N
XLogP2.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195
ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]carbamate;N,N-dimethyl-1-phenylmethanamine
CID 177146147
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
tert-butyl N-[3-[(2S)-2-benzoylpyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 126819441
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 20623549
tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
CID 130758631
tert-butyl N-[2-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 71407704
tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
CID 143037682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate (CID 164579314) is tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCCC1C#Cc1ccccc1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is DIUCHSVPAZRCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-19(2,3)24-18(23)20-14-17(22)21-13-7-10-16(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10,13-14H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 328.41 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 164579314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).