tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate

C14H21NO3 — CID 165471654

IUPACtert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate
SMILESC#CCC(=O)CCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C14H21NO3/c1-5-6-12(16)9-10-15(11-7-8-11)13(17)18-14(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyMSEUHACOENNRIZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate

tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate (PubChem CID 165471654) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate
PubChem CID165471654
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate
SMILESC#CCC(=O)CCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C14H21NO3/c1-5-6-12(16)9-10-15(11-7-8-11)13(17)18-14(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyMSEUHACOENNRIZ-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-cyclopropyl-N-[3-(prop-2-ynylamino)propyl]carbamate
CID 107242920
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
ethyl 3-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 22397343
tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
CID 22397314
tert-butyl N-cyclopentyl-N-(2-oxobut-3-ynyl)carbamate
CID 165471358
tert-butyl N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
CID 63789055
tert-butyl N-cyclopropyl-N-(3-methoxy-2-oxopropyl)carbamate
CID 165465373
tert-butyl N-(3-aminopropyl)-N-(4-methylcyclohexyl)carbamate
CID 50987781
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
tert-butyl N-(2-aminoethyl)-N-(oxan-4-yl)carbamate
CID 50986378
tert-butyl N-cyclopropyl-N-[2-(2-methylpropylamino)ethyl]carbamate
CID 103880529
tert-butyl N-(1-aminopiperidin-4-yl)-N-propylcarbamate
CID 71276149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate (CID 165471654) is tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate is C#CCC(=O)CCN(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate?
The InChIKey is MSEUHACOENNRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-6-12(16)9-10-15(11-7-8-11)13(17)18-14(2,3)4/h1,11H,6-10H2,2-4H3.
What are the key properties of tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate?
tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-(3-oxohex-5-ynyl)carbamate is sourced from PubChem (CID 165471654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).