tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate

C14H21NO3 — CID 165465502

IUPACtert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate
SMILESC#CC(=O)CC(CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C14H21NO3/c1-5-12(16)8-11(10-6-7-10)9-15-13(17)18-14(2,3)4/h1,10-11H,6-9H2,2-4H3,(H,15,17)
InChIKeyIYJUOWCTCQGAMC-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.13
Rot. Bonds5

About tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate

tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate (PubChem CID 165465502) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate
PubChem CID165465502
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate
SMILESC#CC(=O)CC(CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C14H21NO3/c1-5-12(16)8-11(10-6-7-10)9-15-13(17)18-14(2,3)4/h1,10-11H,6-9H2,2-4H3,(H,15,17)
InChIKeyIYJUOWCTCQGAMC-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.13
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

tert-butyl N-(3-amino-2-cyclopropylpropyl)carbamate
CID 84723673
tert-butyl N-[(2S)-2-amino-2-cyclopropylethyl]carbamate
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tert-butyl N-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]carbamate
CID 97300299
tert-butyl N-[2-cyclopropyl-2-(methylamino)ethyl]carbamate
CID 67448024
tert-butyl N-[(2R)-3-cyclopropyl-2-hydroxypropyl]carbamate
CID 167726889
tert-butyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
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tert-butyl N-[2-(1-cyclopropylethylamino)-4-methylpentyl]carbamate
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tert-butyl N-(1-cyclopropyl-2-oxobut-3-ynyl)carbamate
CID 165471005
tert-butyl N-[(2R,4S)-4-methyl-2-piperidin-4-ylhexyl]carbamate
CID 95241766
tert-butyl N-[2-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]carbamate
CID 115630476
tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate
CID 107251822
tert-butyl N-[2-cyclopropyl-2-[(4-ethylcyclohexyl)amino]ethyl]carbamate
CID 103699773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate?
The IUPAC name of tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate (CID 165465502) is tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate is C#CC(=O)CC(CNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate?
The InChIKey is IYJUOWCTCQGAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-12(16)8-11(10-6-7-10)9-15-13(17)18-14(2,3)4/h1,10-11H,6-9H2,2-4H3,(H,15,17).
What are the key properties of tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate?
tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyclopropyl-4-oxohex-5-ynyl)carbamate is sourced from PubChem (CID 165465502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).