tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate

C14H21NO3 — CID 165471003

IUPACtert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate
SMILESC#CC(=O)CC1CCCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-11(16)9-10-7-6-8-12(10)15-13(17)18-14(2,3)4/h1,10,12H,6-9H2,2-4H3,(H,15,17)
InChIKeyPKTAAXFSKHCZEO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.27
Rot. Bonds3

About tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate

tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate (PubChem CID 165471003) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate
PubChem CID165471003
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate
SMILESC#CC(=O)CC1CCCC1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3/c1-5-11(16)9-10-7-6-8-12(10)15-13(17)18-14(2,3)4/h1,10,12H,6-9H2,2-4H3,(H,15,17)
InChIKeyPKTAAXFSKHCZEO-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]acetic acid
CID 34176591
tert-butyl N-(2-ethylcyclopentyl)carbamate
CID 131075497
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 68804451
3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]propanoic acid
CID 178190162
tert-butyl N-[(1R,2S)-2-[2-(methylamino)ethyl]cyclopentyl]carbamate
CID 178190157
tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218
tert-butyl N-[2-(azidomethyl)cyclopentyl]carbamate
CID 171158733
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[(1S,2S)-2-formylcyclopentyl]carbamate
CID 96612570
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[2-[(2-ethylcyclohexyl)amino]cyclopentyl]carbamate
CID 107243819

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate (CID 165471003) is tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate is C#CC(=O)CC1CCCC1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate?
The InChIKey is PKTAAXFSKHCZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-11(16)9-10-7-6-8-12(10)15-13(17)18-14(2,3)4/h1,10,12H,6-9H2,2-4H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate?
tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate is sourced from PubChem (CID 165471003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).