(3-ethynylphenyl) N-tert-butylcarbamate

C13H15NO2 — CID 174589897

IUPAC(3-ethynylphenyl) N-tert-butylcarbamate
SMILESC#Cc1cccc(OC(=O)NC(C)(C)C)c1
InChIInChI=1S/C13H15NO2/c1-5-10-7-6-8-11(9-10)16-12(15)14-13(2,3)4/h1,6-9H,2-4H3,(H,14,15)
InChIKeyRBPSLJIGKYPKSQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.55
Rot. Bonds1

About (3-ethynylphenyl) N-tert-butylcarbamate

(3-ethynylphenyl) N-tert-butylcarbamate (PubChem CID 174589897) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3-ethynylphenyl) N-tert-butylcarbamate.

Molecular Properties

Compound Name(3-ethynylphenyl) N-tert-butylcarbamate
PubChem CID174589897
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3-ethynylphenyl) N-tert-butylcarbamate
SMILESC#Cc1cccc(OC(=O)NC(C)(C)C)c1
InChIInChI=1S/C13H15NO2/c1-5-10-7-6-8-11(9-10)16-12(15)14-13(2,3)4/h1,6-9H,2-4H3,(H,14,15)
InChIKeyRBPSLJIGKYPKSQ-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate
CID 66629162
(3-ethynylphenyl) carbonofluoridate
CID 145368257
(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate
CID 59266279
(3-amino-4-methylphenyl) N-tert-butylcarbamate
CID 68878688
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
(3-ethynylphenyl) thiophene-2-carboxylate
CID 91802014
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
(4-hydroxyphenyl) N-tert-butylcarbamate
CID 19747177
ethane;(3-ethynylphenyl) butanoate;propan-2-ol
CID 142195817
(7-methoxynaphthalen-2-yl) N-tert-butylcarbamate
CID 174705376
(3,5-dichlorophenyl) N-tert-butylcarbamate
CID 174575887
(3-ethynylphenyl) trifluoromethanesulfonate
CID 101373123

Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl) N-tert-butylcarbamate?
The IUPAC name of (3-ethynylphenyl) N-tert-butylcarbamate (CID 174589897) is (3-ethynylphenyl) N-tert-butylcarbamate.
What is the SMILES notation for (3-ethynylphenyl) N-tert-butylcarbamate?
The canonical SMILES for (3-ethynylphenyl) N-tert-butylcarbamate is C#Cc1cccc(OC(=O)NC(C)(C)C)c1.
What is the InChIKey of (3-ethynylphenyl) N-tert-butylcarbamate?
The InChIKey is RBPSLJIGKYPKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-5-10-7-6-8-11(9-10)16-12(15)14-13(2,3)4/h1,6-9H,2-4H3,(H,14,15).
What are the key properties of (3-ethynylphenyl) N-tert-butylcarbamate?
(3-ethynylphenyl) N-tert-butylcarbamate has a molecular weight of 217.27 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl) N-tert-butylcarbamate is sourced from PubChem (CID 174589897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).