tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate

C31H37F3N2O2 — CID 59487145

IUPACtert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate
SMILESC[C@H]1CN(C2CCC(c3ccc(NC(=O)OC(C)(C)C)cc3C(F)(F)F)C2)CCC12C=Cc1ccccc12
InChIInChI=1S/C31H37F3N2O2/c1-20-19-36(16-15-30(20)14-13-21-7-5-6-8-26(21)30)24-11-9-22(17-24)25-12-10-23(18-27(25)31(32,33)34)35-28(37)38-29(2,3)4/h5-8,10,12-14,18,20,22,24H,9,11,15-17,19H2,1-4H3,(H,35,37)/t20-,22?,24?,30?/m0/s1
InChIKeyQXXVQOCOFZKJOB-RBMDOILRSA-N
MW526.64 g/mol
LogP8.00
Rot. Bonds3

About tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 59487145) has the molecular formula C31H37F3N2O2 and a molecular weight of 526.64 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate
PubChem CID59487145
Molecular FormulaC31H37F3N2O2
Molecular Weight526.64 g/mol
Exact Mass526.28
IUPAC Nametert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate
SMILESC[C@H]1CN(C2CCC(c3ccc(NC(=O)OC(C)(C)C)cc3C(F)(F)F)C2)CCC12C=Cc1ccccc12
InChIInChI=1S/C31H37F3N2O2/c1-20-19-36(16-15-30(20)14-13-21-7-5-6-8-26(21)30)24-11-9-22(17-24)25-12-10-23(18-27(25)31(32,33)34)35-28(37)38-29(2,3)4/h5-8,10,12-14,18,20,22,24H,9,11,15-17,19H2,1-4H3,(H,35,37)/t20-,22?,24?,30?/m0/s1
InChIKeyQXXVQOCOFZKJOB-RBMDOILRSA-N
XLogP8.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate (CID 59487145) is tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate is C[C@H]1CN(C2CCC(c3ccc(NC(=O)OC(C)(C)C)cc3C(F)(F)F)C2)CCC12C=Cc1ccccc12.
What is the InChIKey of tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is QXXVQOCOFZKJOB-RBMDOILRSA-N. The full InChI is InChI=1S/C31H37F3N2O2/c1-20-19-36(16-15-30(20)14-13-21-7-5-6-8-26(21)30)24-11-9-22(17-24)25-12-10-23(18-27(25)31(32,33)34)35-28(37)38-29(2,3)4/h5-8,10,12-14,18,20,22,24H,9,11,15-17,19H2,1-4H3,(H,35,37)/t20-,22?,24?,30?/m0/s1.
What are the key properties of tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 526.64 g/mol, XLogP of 8.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59487145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).