tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate

C14H28N2O2S — CID 107272034

IUPACtert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate
SMILESCSC1(CNCCCNC(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C14H28N2O2S/c1-13(2,3)18-12(17)16-10-6-9-15-11-14(19-4)7-5-8-14/h15H,5-11H2,1-4H3,(H,16,17)
InChIKeyKVNGWPXYTLYJHU-UHFFFAOYSA-N
MW288.46 g/mol
LogP2.78
Rot. Bonds7

About tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate

tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate (PubChem CID 107272034) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate
PubChem CID107272034
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Nametert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate
SMILESCSC1(CNCCCNC(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C14H28N2O2S/c1-13(2,3)18-12(17)16-10-6-9-15-11-14(19-4)7-5-8-14/h15H,5-11H2,1-4H3,(H,16,17)
InChIKeyKVNGWPXYTLYJHU-UHFFFAOYSA-N
XLogP2.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propyl]carbamate
CID 115358654
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-[[1-(2-methylpropyl)cyclopentyl]methylamino]propyl]carbamate
CID 103821958
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[3-(cyclopentylmethylamino)propyl]carbamate;hydrochloride
CID 119031291
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
tert-butyl N-[1-[(3-methylsulfanylpropylamino)methyl]cyclobutyl]carbamate
CID 107243335
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
tert-butyl N-[3-[3-(tert-butylamino)propylamino]propyl]carbamate
CID 139566779
tert-butyl N-[4-[(1-methylsulfanylcyclohexyl)methylamino]cyclohexyl]carbamate
CID 114116040
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
ethyl N-[(1-methylsulfanylcyclobutyl)methyl]carbamate
CID 107299283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate (CID 107272034) is tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate is CSC1(CNCCCNC(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate?
The InChIKey is KVNGWPXYTLYJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-13(2,3)18-12(17)16-10-6-9-15-11-14(19-4)7-5-8-14/h15H,5-11H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate?
tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate has a molecular weight of 288.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate is sourced from PubChem (CID 107272034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).