ethynyl N-(2-ethoxy-2-methylpropyl)carbamate

C9H15NO3 — CID 163393137

IUPACethynyl N-(2-ethoxy-2-methylpropyl)carbamate
SMILESC#COC(=O)NCC(C)(C)OCC
InChIInChI=1S/C9H15NO3/c1-5-12-8(11)10-7-9(3,4)13-6-2/h1H,6-7H2,2-4H3,(H,10,11)
InChIKeyZHYFDJZJLHRWET-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.12
Rot. Bonds4

About ethynyl N-(2-ethoxy-2-methylpropyl)carbamate

ethynyl N-(2-ethoxy-2-methylpropyl)carbamate (PubChem CID 163393137) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethynyl N-(2-ethoxy-2-methylpropyl)carbamate.

Molecular Properties

Compound Nameethynyl N-(2-ethoxy-2-methylpropyl)carbamate
PubChem CID163393137
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethynyl N-(2-ethoxy-2-methylpropyl)carbamate
SMILESC#COC(=O)NCC(C)(C)OCC
InChIInChI=1S/C9H15NO3/c1-5-12-8(11)10-7-9(3,4)13-6-2/h1H,6-7H2,2-4H3,(H,10,11)
InChIKeyZHYFDJZJLHRWET-UHFFFAOYSA-N
XLogP1.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxy-2-methylpropyl)butanamide
CID 114944319
4-[(2-ethoxy-2-methylpropyl)amino]-4-oxobutanoic acid
CID 114940625
2-[(2-ethoxy-2-methylpropyl)carbamoylamino]-2-methylpropanoic acid
CID 114943610
3-amino-N-(2-ethoxy-2-methylpropyl)-2-methylpropanamide
CID 114941574
2-(aminomethyl)-N-(2-ethoxy-2-methylpropyl)-2-methylbutanamide
CID 114941575
4-amino-N-(2-ethoxy-2-methylpropyl)-1,2,5-oxadiazole-3-carboxamide
CID 114942314
2-[(2-ethoxy-2-methylpropyl)amino]-N-ethylacetamide
CID 114942015
1-(2-ethoxy-2-methylpropyl)-3-ethylthiourea
CID 114941584
3-amino-N-(2-ethoxy-2-methylpropyl)cyclopentane-1-carboxamide
CID 114942255
3-[(2-ethoxy-2-methylpropyl)amino]-2,2-dimethylpropanoic acid
CID 114941755
4-amino-N-(2-ethoxy-2-methylpropyl)benzamide
CID 114940355
cis-(1R,3S)-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320217

Frequently Asked Questions

What is the IUPAC name of ethynyl N-(2-ethoxy-2-methylpropyl)carbamate?
The IUPAC name of ethynyl N-(2-ethoxy-2-methylpropyl)carbamate (CID 163393137) is ethynyl N-(2-ethoxy-2-methylpropyl)carbamate.
What is the SMILES notation for ethynyl N-(2-ethoxy-2-methylpropyl)carbamate?
The canonical SMILES for ethynyl N-(2-ethoxy-2-methylpropyl)carbamate is C#COC(=O)NCC(C)(C)OCC.
What is the InChIKey of ethynyl N-(2-ethoxy-2-methylpropyl)carbamate?
The InChIKey is ZHYFDJZJLHRWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-12-8(11)10-7-9(3,4)13-6-2/h1H,6-7H2,2-4H3,(H,10,11).
What are the key properties of ethynyl N-(2-ethoxy-2-methylpropyl)carbamate?
ethynyl N-(2-ethoxy-2-methylpropyl)carbamate has a molecular weight of 185.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl N-(2-ethoxy-2-methylpropyl)carbamate is sourced from PubChem (CID 163393137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).