tert-butyl N-methyl-N-pent-4-ynylcarbamate

C11H19NO2 — CID 86654758

IUPACtert-butyl N-methyl-N-pent-4-ynylcarbamate
SMILESC#CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-6-7-8-9-12(5)10(13)14-11(2,3)4/h1H,7-9H2,2-5H3
InChIKeyDFSREYKXOSGPKD-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.27
Rot. Bonds3

About tert-butyl N-methyl-N-pent-4-ynylcarbamate

tert-butyl N-methyl-N-pent-4-ynylcarbamate (PubChem CID 86654758) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl N-methyl-N-pent-4-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-pent-4-ynylcarbamate
PubChem CID86654758
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl N-methyl-N-pent-4-ynylcarbamate
SMILESC#CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-6-7-8-9-12(5)10(13)14-11(2,3)4/h1H,7-9H2,2-5H3
InChIKeyDFSREYKXOSGPKD-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 18366137
CID 18366137
CID 54012212
CID 54012212
CID 54349237
CID 54349237
CID 72207789
CID 72207789
CID 87498437
CID 87498437
CID 89832936
CID 89832936
CID 138111664
CID 138111664
CID 138112214
CID 138112214
CID 10999645
CID 10999645
CID 118798171
CID 118798171
CID 126819996
CID 126819996
CID 155943325
CID 155943325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-pent-4-ynylcarbamate?
The IUPAC name of tert-butyl N-methyl-N-pent-4-ynylcarbamate (CID 86654758) is tert-butyl N-methyl-N-pent-4-ynylcarbamate.
What is the SMILES notation for tert-butyl N-methyl-N-pent-4-ynylcarbamate?
The canonical SMILES for tert-butyl N-methyl-N-pent-4-ynylcarbamate is C#CCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-pent-4-ynylcarbamate?
The InChIKey is DFSREYKXOSGPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-6-7-8-9-12(5)10(13)14-11(2,3)4/h1H,7-9H2,2-5H3.
What are the key properties of tert-butyl N-methyl-N-pent-4-ynylcarbamate?
tert-butyl N-methyl-N-pent-4-ynylcarbamate has a molecular weight of 197.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-pent-4-ynylcarbamate is sourced from PubChem (CID 86654758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).