tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate

C17H30N2O3S — CID 107255682

IUPACtert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCCOC2C1NCC1CCSC1
InChIInChI=1S/C17H30N2O3S/c1-17(2,3)22-16(20)19-13-12-5-4-7-21-15(12)14(13)18-9-11-6-8-23-10-11/h11-15,18H,4-10H2,1-3H3,(H,19,20)
InChIKeyHEHCUTRJICYEBA-UHFFFAOYSA-N
MW342.51 g/mol
LogP2.40
Rot. Bonds4

About tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate

tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate (PubChem CID 107255682) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
PubChem CID107255682
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC Nametert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCCOC2C1NCC1CCSC1
InChIInChI=1S/C17H30N2O3S/c1-17(2,3)22-16(20)19-13-12-5-4-7-21-15(12)14(13)18-9-11-6-8-23-10-11/h11-15,18H,4-10H2,1-3H3,(H,19,20)
InChIKeyHEHCUTRJICYEBA-UHFFFAOYSA-N
XLogP2.40
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[8-(oxolan-2-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255651
tert-butyl N-[8-(2-ethylbutylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255699
tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255644
tert-butyl N-[8-[(3-methyloxetan-3-yl)methylamino]-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255683
tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255572
tert-butyl N-[7-(ethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255518
tert-butyl N-[3-ethoxy-2-(thiolan-3-ylmethylamino)cyclobutyl]carbamate
CID 107255374
tert-butyl N-[8-(4-methylpentan-2-ylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255685
tert-butyl N-[8-(piperidin-4-ylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255663
tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255506
tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255611
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate (CID 107255682) is tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate is CC(C)(C)OC(=O)NC1C2CCCOC2C1NCC1CCSC1.
What is the InChIKey of tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate?
The InChIKey is HEHCUTRJICYEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-17(2,3)22-16(20)19-13-12-5-4-7-21-15(12)14(13)18-9-11-6-8-23-10-11/h11-15,18H,4-10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate?
tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate has a molecular weight of 342.51 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(thiolan-3-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate is sourced from PubChem (CID 107255682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).