tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate

C13H26N2O2S — CID 130293559

IUPACtert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate
SMILESCCSN1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H26N2O2S/c1-5-18-15-8-6-11(7-9-15)10-14-12(16)17-13(2,3)4/h11H,5-10H2,1-4H3,(H,14,16)
InChIKeyBCPFHQOFXHGOPV-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate

tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate (PubChem CID 130293559) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate
PubChem CID130293559
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Nametert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate
SMILESCCSN1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H26N2O2S/c1-5-18-15-8-6-11(7-9-15)10-14-12(16)17-13(2,3)4/h11H,5-10H2,1-4H3,(H,14,16)
InChIKeyBCPFHQOFXHGOPV-UHFFFAOYSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
acetic acid;tert-butyl N-[[1-(piperidin-1-ylmethyl)piperidin-4-yl]methyl]carbamate
CID 174671121
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
tert-butyl N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate
CID 20801241
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[(1-cyclobutylpiperidin-4-yl)methyl]carbamate
CID 53256365
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl cyclopropanecarboxylate
CID 67232140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate (CID 130293559) is tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate is CCSN1CCC(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate?
The InChIKey is BCPFHQOFXHGOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-5-18-15-8-6-11(7-9-15)10-14-12(16)17-13(2,3)4/h11H,5-10H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate?
tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate has a molecular weight of 274.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-ethylsulfanylpiperidin-4-yl)methyl]carbamate is sourced from PubChem (CID 130293559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).