tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate

C18H25FN2O3 — CID 122513398

IUPACtert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)ccc1F
InChIInChI=1S/C18H25FN2O3/c1-12-10-14(7-8-15(12)19)20-16(22)13-6-5-9-21(11-13)17(23)24-18(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,20,22)
InChIKeyWGZMMLIFKSNOPF-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 122513398) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID122513398
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Nametert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)ccc1F
InChIInChI=1S/C18H25FN2O3/c1-12-10-14(7-8-15(12)19)20-16(22)13-6-5-9-21(11-13)17(23)24-18(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,20,22)
InChIKeyWGZMMLIFKSNOPF-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 42932758
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
tert-butyl 3-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 24515330
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
tert-butyl 3-[[4-(ethylsulfonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55960977
tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554251
methyl 3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 146337052
tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate (CID 122513398) is tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate is Cc1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)ccc1F.
What is the InChIKey of tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is WGZMMLIFKSNOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-12-10-14(7-8-15(12)19)20-16(22)13-6-5-9-21(11-13)17(23)24-18(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 122513398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).