tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate

C15H30N2O3S — CID 115972016

IUPACtert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate
SMILESCS(=O)CCCNC1CCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O3S/c1-15(2,3)20-14(18)17-11-12-7-5-8-13(12)16-9-6-10-21(4)19/h12-13,16H,5-11H2,1-4H3,(H,17,18)
InChIKeyVQONEDIEOLHTJX-UHFFFAOYSA-N
MW318.48 g/mol
LogP2.04
Rot. Bonds7

About tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate

tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate (PubChem CID 115972016) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate
PubChem CID115972016
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Nametert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate
SMILESCS(=O)CCCNC1CCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O3S/c1-15(2,3)20-14(18)17-11-12-7-5-8-13(12)16-9-6-10-21(4)19/h12-13,16H,5-11H2,1-4H3,(H,17,18)
InChIKeyVQONEDIEOLHTJX-UHFFFAOYSA-N
XLogP2.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 52.04
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-[[2-[2-(tert-butylamino)ethylamino]cyclopentyl]methyl]carbamate
CID 107446348
tert-butyl N-[[2-[2-(carbamoylamino)ethylamino]cyclopentyl]methyl]carbamate
CID 83112671
tert-butyl N-[[2-[3-[methyl(propan-2-yl)amino]propylamino]cyclopentyl]methyl]carbamate
CID 103947617
tert-butyl N-[[2-(2-methylprop-2-enylamino)cyclopentyl]methyl]carbamate
CID 114615598
tert-butyl N-[[2-[(2-methylcyclopropyl)methylamino]cyclopentyl]methyl]carbamate
CID 115970935
tert-butyl N-[[2-(cycloheptylmethylamino)cyclopentyl]methyl]carbamate
CID 107251493
tert-butyl N-[[2-[2-(tert-butylamino)ethylamino]cyclohexyl]methyl]carbamate
CID 107446347
tert-butyl N-[[2-[2-(2-methylpropoxy)ethylamino]cyclopentyl]methyl]carbamate
CID 103947742
tert-butyl N-[[2-[[3-(dimethylamino)-3-oxopropyl]amino]cyclopentyl]methyl]carbamate
CID 103695707
tert-butyl N-[[2-[4-(2-methoxyethoxy)butylamino]cyclohexyl]methyl]carbamate
CID 113356854
tert-butyl N-[[2-[(2-hydroxycyclopentyl)methylamino]cyclohexyl]methyl]carbamate
CID 103695845
tert-butyl N-[[2-(2,2-difluoroethylamino)cyclopentyl]methyl]carbamate
CID 115406072

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate (CID 115972016) is tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate is CS(=O)CCCNC1CCCC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate?
The InChIKey is VQONEDIEOLHTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-15(2,3)20-14(18)17-11-12-7-5-8-13(12)16-9-6-10-21(4)19/h12-13,16H,5-11H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate?
tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate has a molecular weight of 318.48 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(3-methylsulfinylpropylamino)cyclopentyl]methyl]carbamate is sourced from PubChem (CID 115972016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).