tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate

C25H31FN2O5 — CID 138710663

IUPACtert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cc(F)ccc2NC(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H31FN2O5/c1-25(2,3)33-24(30)28-13-11-17(12-14-28)16-32-23(29)27-22-10-7-19(26)15-21(22)18-5-8-20(31-4)9-6-18/h5-10,15,17H,11-14,16H2,1-4H3,(H,27,29)
InChIKeyNMSCXBXNCIJCRH-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.70
Rot. Bonds5

About tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate (PubChem CID 138710663) has the molecular formula C25H31FN2O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate
PubChem CID138710663
Molecular FormulaC25H31FN2O5
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Nametert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cc(F)ccc2NC(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H31FN2O5/c1-25(2,3)33-24(30)28-13-11-17(12-14-28)16-32-23(29)27-22-10-7-19(26)15-21(22)18-5-8-20(31-4)9-6-18/h5-10,15,17H,11-14,16H2,1-4H3,(H,27,29)
InChIKeyNMSCXBXNCIJCRH-UHFFFAOYSA-N
XLogP5.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
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
propan-2-yl 4-[(2,4-dimethoxyphenyl)carbamoyloxymethyl]piperidine-1-carboxylate
CID 24885232
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
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
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 90467664
dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate
CID 168568007
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate
CID 168595044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate (CID 138710663) is tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate is COc1ccc(-c2cc(F)ccc2NC(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate?
The InChIKey is NMSCXBXNCIJCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5/c1-25(2,3)33-24(30)28-13-11-17(12-14-28)16-32-23(29)27-22-10-7-19(26)15-21(22)18-5-8-20(31-4)9-6-18/h5-10,15,17H,11-14,16H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate has a molecular weight of 458.53 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 138710663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).