tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate

C16H32N2O4S — CID 107252296

IUPACtert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C16H32N2O4S/c1-12(2)10-14(11-17-15(19)22-16(3,4)5)18-13-6-8-23(20,21)9-7-13/h12-14,18H,6-11H2,1-5H3,(H,17,19)
InChIKeyQKKYRGZSPAAXBC-UHFFFAOYSA-N
MW348.51 g/mol
LogP2.09
Rot. Bonds6

About tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate

tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate (PubChem CID 107252296) has the molecular formula C16H32N2O4S and a molecular weight of 348.51 g/mol. Its IUPAC name is tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate
PubChem CID107252296
Molecular FormulaC16H32N2O4S
Molecular Weight348.51 g/mol
Exact Mass348.21
IUPAC Nametert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C16H32N2O4S/c1-12(2)10-14(11-17-15(19)22-16(3,4)5)18-13-6-8-23(20,21)9-7-13/h12-14,18H,6-11H2,1-5H3,(H,17,19)
InChIKeyQKKYRGZSPAAXBC-UHFFFAOYSA-N
XLogP2.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(cyclohexylamino)-4-methylpentyl]carbamate
CID 107252262
tert-butyl N-[4-methyl-2-[(3-methylcyclohexyl)amino]pentyl]carbamate
CID 107252163
tert-butyl N-[4-methyl-2-(oxan-3-ylamino)pentyl]carbamate
CID 103782948
tert-butyl N-[2-(1-cyclopropylethylamino)-4-methylpentyl]carbamate
CID 103729667
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-[4-methyl-2-(3-methylbutan-2-ylamino)pentyl]carbamate
CID 103782936
tert-butyl N-[4-methyl-2-[(1-methylpiperidin-3-yl)methylamino]pentyl]carbamate
CID 107252275
tert-butyl N-[2-(cycloheptylamino)propyl]carbamate
CID 103387396
tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]butyl]carbamate
CID 107251355
tert-butyl N-[2-(cycloheptylamino)hexyl]carbamate
CID 107256430
tert-butyl N-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]propyl]carbamate
CID 103389494
tert-butyl N-[4-methyl-2-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 107252263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate (CID 107252296) is tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate is CC(C)CC(CNC(=O)OC(C)(C)C)NC1CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate?
The InChIKey is QKKYRGZSPAAXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4S/c1-12(2)10-14(11-17-15(19)22-16(3,4)5)18-13-6-8-23(20,21)9-7-13/h12-14,18H,6-11H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate?
tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate has a molecular weight of 348.51 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1,1-dioxothian-4-yl)amino]-4-methylpentyl]carbamate is sourced from PubChem (CID 107252296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).