tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate

C17H30N2O3S — CID 107255506

IUPACtert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
SMILESCC1SCCCC1NC1C(NC(=O)OC(C)(C)C)C2CCOC21
InChIInChI=1S/C17H30N2O3S/c1-10-12(6-5-9-23-10)18-14-13(11-7-8-21-15(11)14)19-16(20)22-17(2,3)4/h10-15,18H,5-9H2,1-4H3,(H,19,20)
InChIKeyJESCJKWYKLDPSE-UHFFFAOYSA-N
MW342.51 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate

tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate (PubChem CID 107255506) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
PubChem CID107255506
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC Nametert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
SMILESCC1SCCCC1NC1C(NC(=O)OC(C)(C)C)C2CCOC21
InChIInChI=1S/C17H30N2O3S/c1-10-12(6-5-9-23-10)18-14-13(11-7-8-21-15(11)14)19-16(20)22-17(2,3)4/h10-15,18H,5-9H2,1-4H3,(H,19,20)
InChIKeyJESCJKWYKLDPSE-UHFFFAOYSA-N
XLogP2.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255498
tert-butyl N-[7-(ethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255518
tert-butyl N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255537
tert-butyl N-[8-(piperidin-4-ylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255663
tert-butyl N-[7-(pentan-2-ylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255519
tert-butyl N-[2-[(2,6-dimethylcyclohexyl)amino]cyclopentyl]carbamate
CID 107243716
tert-butyl N-[8-(oxolan-2-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255651
tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255682
tert-butyl N-[7-(hexan-2-ylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255449
4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid
CID 107255454
tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255611
tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255572

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate (CID 107255506) is tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate is CC1SCCCC1NC1C(NC(=O)OC(C)(C)C)C2CCOC21.
What is the InChIKey of tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The InChIKey is JESCJKWYKLDPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-10-12(6-5-9-23-10)18-14-13(11-7-8-21-15(11)14)19-16(20)22-17(2,3)4/h10-15,18H,5-9H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate has a molecular weight of 342.51 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate is sourced from PubChem (CID 107255506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).