tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate

C25H36FN3O2S — CID 68970757

IUPACtert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate
SMILESC[C@H](CCNC(=O)OC(C)(C)C)N1CCC(NC(c2ccc(F)cc2)c2ccsc2)CC1
InChIInChI=1S/C25H36FN3O2S/c1-18(9-13-27-24(30)31-25(2,3)4)29-14-10-22(11-15-29)28-23(20-12-16-32-17-20)19-5-7-21(26)8-6-19/h5-8,12,16-18,22-23,28H,9-11,13-15H2,1-4H3,(H,27,30)/t18-,23?/m1/s1
InChIKeyLNTDXHVAGSTLBZ-FKSKYRLFSA-N
MW461.65 g/mol
LogP5.33
Rot. Bonds8

About tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate

tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate (PubChem CID 68970757) has the molecular formula C25H36FN3O2S and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate
PubChem CID68970757
Molecular FormulaC25H36FN3O2S
Molecular Weight461.65 g/mol
Exact Mass461.25
IUPAC Nametert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate
SMILESC[C@H](CCNC(=O)OC(C)(C)C)N1CCC(NC(c2ccc(F)cc2)c2ccsc2)CC1
InChIInChI=1S/C25H36FN3O2S/c1-18(9-13-27-24(30)31-25(2,3)4)29-14-10-22(11-15-29)28-23(20-12-16-32-17-20)19-5-7-21(26)8-6-19/h5-8,12,16-18,22-23,28H,9-11,13-15H2,1-4H3,(H,27,30)/t18-,23?/m1/s1
InChIKeyLNTDXHVAGSTLBZ-FKSKYRLFSA-N
XLogP5.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate (CID 68970757) is tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate is C[C@H](CCNC(=O)OC(C)(C)C)N1CCC(NC(c2ccc(F)cc2)c2ccsc2)CC1.
What is the InChIKey of tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate?
The InChIKey is LNTDXHVAGSTLBZ-FKSKYRLFSA-N. The full InChI is InChI=1S/C25H36FN3O2S/c1-18(9-13-27-24(30)31-25(2,3)4)29-14-10-22(11-15-29)28-23(20-12-16-32-17-20)19-5-7-21(26)8-6-19/h5-8,12,16-18,22-23,28H,9-11,13-15H2,1-4H3,(H,27,30)/t18-,23?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate?
tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate is sourced from PubChem (CID 68970757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).