tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate

C21H28FNO4 — CID 67193895

IUPACtert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)c2cccc(F)c2OCC2CC2)C1
InChIInChI=1S/C21H28FNO4/c1-21(2,3)27-20(25)23-11-5-6-15(12-23)18(24)16-7-4-8-17(22)19(16)26-13-14-9-10-14/h4,7-8,14-15H,5-6,9-13H2,1-3H3
InChIKeyPRDFAUYSEAMYRE-UHFFFAOYSA-N
MW377.46 g/mol
LogP4.44
Rot. Bonds5

About tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate

tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate (PubChem CID 67193895) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate
PubChem CID67193895
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Nametert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)c2cccc(F)c2OCC2CC2)C1
InChIInChI=1S/C21H28FNO4/c1-21(2,3)27-20(25)23-11-5-6-15(12-23)18(24)16-7-4-8-17(22)19(16)26-13-14-9-10-14/h4,7-8,14-15H,5-6,9-13H2,1-3H3
InChIKeyPRDFAUYSEAMYRE-UHFFFAOYSA-N
XLogP4.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 166104055
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 169367824
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate (CID 67193895) is tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)c2cccc(F)c2OCC2CC2)C1.
What is the InChIKey of tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate?
The InChIKey is PRDFAUYSEAMYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-21(2,3)27-20(25)23-11-5-6-15(12-23)18(24)16-7-4-8-17(22)19(16)26-13-14-9-10-14/h4,7-8,14-15H,5-6,9-13H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(cyclopropylmethoxy)-3-fluorobenzoyl]piperidine-1-carboxylate is sourced from PubChem (CID 67193895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).