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

C14H21NO3 — CID 165471358

IUPACtert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate
SMILESC#CC(=O)CN(C(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/C14H21NO3/c1-5-12(16)10-15(11-8-6-7-9-11)13(17)18-14(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyVXAPQCKCZOEKQT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.37
Rot. Bonds3

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

tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate (PubChem CID 165471358) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate
PubChem CID165471358
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate
SMILESC#CC(=O)CN(C(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/C14H21NO3/c1-5-12(16)10-15(11-8-6-7-9-11)13(17)18-14(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyVXAPQCKCZOEKQT-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
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-[cyclooctyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 22476048
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
2-[cyclobutyl-(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156633495
tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
CID 22397314
tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate
CID 165471654
tert-butyl N-cyclohexyl-N-(2-hydroxy-2-methylbutyl)carbamate
CID 174542178
1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid
CID 22716025
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
tert-butyl N-cyclopropyl-N-(3-methoxy-2-oxopropyl)carbamate
CID 165465373
tert-butyl N-amino-N-[2-[cyclopentyl(2-oxoethyl)amino]-2-oxoacetyl]carbamate
CID 173049218
ethyl 3-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 22397343
tert-butyl N-cyclopropyl-N-[3-(prop-2-ynylamino)propyl]carbamate
CID 107242920

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate?
The IUPAC name of tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate (CID 165471358) is tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate?
The canonical SMILES for tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate is C#CC(=O)CN(C(=O)OC(C)(C)C)C1CCCC1.
What is the InChIKey of tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate?
The InChIKey is VXAPQCKCZOEKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-12(16)10-15(11-8-6-7-9-11)13(17)18-14(2,3)4/h1,11H,6-10H2,2-4H3.
What are the key properties of tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate?
tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate is sourced from PubChem (CID 165471358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).