tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate

C16H28N2O4S — CID 107255498

IUPACtert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCOC2C1NC1CCS(=O)CC1
InChIInChI=1S/C16H28N2O4S/c1-16(2,3)22-15(19)18-12-11-4-7-21-14(11)13(12)17-10-5-8-23(20)9-6-10/h10-14,17H,4-9H2,1-3H3,(H,18,19)
InChIKeyOPCXQYPMLBDTBG-UHFFFAOYSA-N
MW344.48 g/mol
LogP1.17
Rot. Bonds3

About tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate

tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate (PubChem CID 107255498) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
PubChem CID107255498
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Nametert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCOC2C1NC1CCS(=O)CC1
InChIInChI=1S/C16H28N2O4S/c1-16(2,3)22-15(19)18-12-11-4-7-21-14(11)13(12)17-10-5-8-23(20)9-6-10/h10-14,17H,4-9H2,1-3H3,(H,18,19)
InChIKeyOPCXQYPMLBDTBG-UHFFFAOYSA-N
XLogP1.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[8-(piperidin-4-ylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255663
tert-butyl N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255537
tert-butyl N-[7-(ethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255518
tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255506
tert-butyl N-[3-ethoxy-2-[(1-oxothian-4-yl)amino]cyclobutyl]carbamate
CID 107255309
tert-butyl N-[7-(pentan-2-ylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255519
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-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255572
tert-butyl N-[8-(oxolan-2-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255651
tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255611
tert-butyl N-[8-(4-methylpentan-2-ylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255685

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate (CID 107255498) is tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate is CC(C)(C)OC(=O)NC1C2CCOC2C1NC1CCS(=O)CC1.
What is the InChIKey of tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The InChIKey is OPCXQYPMLBDTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-16(2,3)22-15(19)18-12-11-4-7-21-14(11)13(12)17-10-5-8-23(20)9-6-10/h10-14,17H,4-9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate has a molecular weight of 344.48 g/mol, XLogP of 1.17, 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-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate is sourced from PubChem (CID 107255498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).