tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate

C19H33NO3 — CID 156883261

IUPACtert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate
SMILESC#CCCOCCCN(C(=O)OC(C)(C)C)C1CCC(C)CC1
InChIInChI=1S/C19H33NO3/c1-6-7-14-22-15-8-13-20(18(21)23-19(3,4)5)17-11-9-16(2)10-12-17/h1,16-17H,7-15H2,2-5H3
InChIKeyAZFSIPNYKNVRHI-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.23
Rot. Bonds7

About tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate

tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate (PubChem CID 156883261) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate
PubChem CID156883261
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Nametert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate
SMILESC#CCCOCCCN(C(=O)OC(C)(C)C)C1CCC(C)CC1
InChIInChI=1S/C19H33NO3/c1-6-7-14-22-15-8-13-20(18(21)23-19(3,4)5)17-11-9-16(2)10-12-17/h1,16-17H,7-15H2,2-5H3
InChIKeyAZFSIPNYKNVRHI-UHFFFAOYSA-N
XLogP4.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate?
The IUPAC name of tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate (CID 156883261) is tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate is C#CCCOCCCN(C(=O)OC(C)(C)C)C1CCC(C)CC1.
What is the InChIKey of tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate?
The InChIKey is AZFSIPNYKNVRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3/c1-6-7-14-22-15-8-13-20(18(21)23-19(3,4)5)17-11-9-16(2)10-12-17/h1,16-17H,7-15H2,2-5H3.
What are the key properties of tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate?
tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate has a molecular weight of 323.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-but-3-ynoxypropyl)-N-(4-methylcyclohexyl)carbamate is sourced from PubChem (CID 156883261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).