tert-butyl N-pent-1-yn-3-ylcarbamate

C10H17NO2 — CID 58242062

IUPACtert-butyl N-pent-1-yn-3-ylcarbamate
SMILESC#CC(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO2/c1-6-8(7-2)11-9(12)13-10(3,4)5/h1,8H,7H2,2-5H3,(H,11,12)
InChIKeyRBTXZJOEDUPLAN-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.92
Rot. Bonds2

About tert-butyl N-pent-1-yn-3-ylcarbamate

tert-butyl N-pent-1-yn-3-ylcarbamate (PubChem CID 58242062) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is tert-butyl N-pent-1-yn-3-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-pent-1-yn-3-ylcarbamate
PubChem CID58242062
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nametert-butyl N-pent-1-yn-3-ylcarbamate
SMILESC#CC(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO2/c1-6-8(7-2)11-9(12)13-10(3,4)5/h1,8H,7H2,2-5H3,(H,11,12)
InChIKeyRBTXZJOEDUPLAN-UHFFFAOYSA-N
XLogP1.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-pent-1-yn-3-ylcarbamate?
The IUPAC name of tert-butyl N-pent-1-yn-3-ylcarbamate (CID 58242062) is tert-butyl N-pent-1-yn-3-ylcarbamate.
What is the SMILES notation for tert-butyl N-pent-1-yn-3-ylcarbamate?
The canonical SMILES for tert-butyl N-pent-1-yn-3-ylcarbamate is C#CC(CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-pent-1-yn-3-ylcarbamate?
The InChIKey is RBTXZJOEDUPLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6-8(7-2)11-9(12)13-10(3,4)5/h1,8H,7H2,2-5H3,(H,11,12).
What are the key properties of tert-butyl N-pent-1-yn-3-ylcarbamate?
tert-butyl N-pent-1-yn-3-ylcarbamate has a molecular weight of 183.25 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-pent-1-yn-3-ylcarbamate is sourced from PubChem (CID 58242062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).