tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate

C24H28ClFN2O4 — CID 138710937

IUPACtert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClFN2O4/c1-24(2,3)32-23(30)28-12-10-16(11-13-28)15-31-22(29)27-21-9-8-19(26)14-20(21)17-4-6-18(25)7-5-17/h4-9,14,16H,10-13,15H2,1-3H3,(H,27,29)
InChIKeyKGMVBGKXTATAJN-UHFFFAOYSA-N
MW462.95 g/mol
LogP6.34
Rot. Bonds4

About tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate (PubChem CID 138710937) has the molecular formula C24H28ClFN2O4 and a molecular weight of 462.95 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
PubChem CID138710937
Molecular FormulaC24H28ClFN2O4
Molecular Weight462.95 g/mol
Exact Mass462.17
IUPAC Nametert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClFN2O4/c1-24(2,3)32-23(30)28-12-10-16(11-13-28)15-31-22(29)27-21-9-8-19(26)14-20(21)17-4-6-18(25)7-5-17/h4-9,14,16H,10-13,15H2,1-3H3,(H,27,29)
InChIKeyKGMVBGKXTATAJN-UHFFFAOYSA-N
XLogP6.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.95
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710663
tert-butyl 4-[[2-(2-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710678
4-[[4-fluoro-2-(4-fluorophenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid
CID 138680042
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
(3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 129393354
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 121425501
tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate
CID 168595044
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 44609024

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate (CID 138710937) is tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate?
The InChIKey is KGMVBGKXTATAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O4/c1-24(2,3)32-23(30)28-12-10-16(11-13-28)15-31-22(29)27-21-9-8-19(26)14-20(21)17-4-6-18(25)7-5-17/h4-9,14,16H,10-13,15H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate has a molecular weight of 462.95 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 138710937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).