tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate

C24H33NO4S — CID 140989548

IUPACtert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(OCCCOCc2ccsc2)cc1
InChIInChI=1S/C24H33NO4S/c1-24(2,3)29-23(26)25-13-5-4-7-22(25)20-8-10-21(11-9-20)28-15-6-14-27-17-19-12-16-30-18-19/h8-12,16,18,22H,4-7,13-15,17H2,1-3H3
InChIKeyOYYHCGNUJGVYDX-UHFFFAOYSA-N
MW431.60 g/mol
LogP6.20
Rot. Bonds8

About tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate

tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 140989548) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate
PubChem CID140989548
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Nametert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1ccc(OCCCOCc2ccsc2)cc1
InChIInChI=1S/C24H33NO4S/c1-24(2,3)29-23(26)25-13-5-4-7-22(25)20-8-10-21(11-9-20)28-15-6-14-27-17-19-12-16-30-18-19/h8-12,16,18,22H,4-7,13-15,17H2,1-3H3
InChIKeyOYYHCGNUJGVYDX-UHFFFAOYSA-N
XLogP6.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-(2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 167116939
tert-butyl 2-[2-(thiophen-3-ylmethylamino)propyl]piperidine-1-carboxylate
CID 103723994
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]pentanoic acid
CID 138460959
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl 2-[6-(ethylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102540049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate (CID 140989548) is tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1ccc(OCCCOCc2ccsc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is OYYHCGNUJGVYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-24(2,3)29-23(26)25-13-5-4-7-22(25)20-8-10-21(11-9-20)28-15-6-14-27-17-19-12-16-30-18-19/h8-12,16,18,22H,4-7,13-15,17H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate?
tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 431.60 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 140989548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).