tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate

C18H22FNO2 — CID 154814899

IUPACtert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
SMILESC#Cc1ccc(CN(C(=O)OC(C)(C)C)C2CCC2)cc1F
InChIInChI=1S/C18H22FNO2/c1-5-14-10-9-13(11-16(14)19)12-20(15-7-6-8-15)17(21)22-18(2,3)4/h1,9-11,15H,6-8,12H2,2-4H3
InChIKeySPQDKQSKBDDWGP-UHFFFAOYSA-N
MW303.38 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate

tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate (PubChem CID 154814899) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
PubChem CID154814899
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Nametert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
SMILESC#Cc1ccc(CN(C(=O)OC(C)(C)C)C2CCC2)cc1F
InChIInChI=1S/C18H22FNO2/c1-5-14-10-9-13(11-16(14)19)12-20(15-7-6-8-15)17(21)22-18(2,3)4/h1,9-11,15H,6-8,12H2,2-4H3
InChIKeySPQDKQSKBDDWGP-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-Ethynyl-benzyl) methyl carbamic acid methyl ester
CID 58615933
tert-butyl N-((4-ethynylphenyl)methyl)carbamate
CID 50742303
Tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 134790140
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458
tert-Butyl 2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 15189982
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700
tert-butyl (2S)-2-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 121333367
Tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 126492163
tert-butyl 2-[(E)-2-(2-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 138973295
tert-butyl N-methyl-N-(1-phenylethyl)carbamate
CID 20600734
Tert-butyl allyl(1-phenylbut-3-en-1-yl)carbamate
CID 72961447

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate (CID 154814899) is tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate is C#Cc1ccc(CN(C(=O)OC(C)(C)C)C2CCC2)cc1F.
What is the InChIKey of tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate?
The InChIKey is SPQDKQSKBDDWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-5-14-10-9-13(11-16(14)19)12-20(15-7-6-8-15)17(21)22-18(2,3)4/h1,9-11,15H,6-8,12H2,2-4H3.
What are the key properties of tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate?
tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate has a molecular weight of 303.38 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 154814899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).