tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate

C16H23BrN2O3S — CID 107255611

IUPACtert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCOC2C1NCc1ccc(Br)s1
InChIInChI=1S/C16H23BrN2O3S/c1-16(2,3)22-15(20)19-12-10-6-7-21-14(10)13(12)18-8-9-4-5-11(17)23-9/h4-5,10,12-14,18H,6-8H2,1-3H3,(H,19,20)
InChIKeyIYFPHNQVBFPOOY-UHFFFAOYSA-N
MW403.34 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate

tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate (PubChem CID 107255611) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
PubChem CID107255611
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC Nametert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C2CCOC2C1NCc1ccc(Br)s1
InChIInChI=1S/C16H23BrN2O3S/c1-16(2,3)22-15(20)19-12-10-6-7-21-14(10)13(12)18-8-9-4-5-11(17)23-9/h4-5,10,12-14,18H,6-8H2,1-3H3,(H,19,20)
InChIKeyIYFPHNQVBFPOOY-UHFFFAOYSA-N
XLogP3.28
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]cyclopropyl]carbamate
CID 107238273
tert-butyl N-[7-(ethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255518
tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate
CID 103720142
tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255619
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-(pentan-2-ylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255519
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-[2-[(5-methylthiophen-2-yl)methylamino]cyclopentyl]carbamate
CID 103917367
tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255498
4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid
CID 107255454

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate (CID 107255611) is tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate is CC(C)(C)OC(=O)NC1C2CCOC2C1NCc1ccc(Br)s1.
What is the InChIKey of tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The InChIKey is IYFPHNQVBFPOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S/c1-16(2,3)22-15(20)19-12-10-6-7-21-14(10)13(12)18-8-9-4-5-11(17)23-9/h4-5,10,12-14,18H,6-8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate has a molecular weight of 403.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate is sourced from PubChem (CID 107255611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).