tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate

C16H26N4O3 — CID 107255619

IUPACtert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
SMILESCn1cncc1CNC1C(NC(=O)OC(C)(C)C)C2CCOC21
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-15(21)19-12-11-5-6-22-14(11)13(12)18-8-10-7-17-9-20(10)4/h7,9,11-14,18H,5-6,8H2,1-4H3,(H,19,21)
InChIKeyVZEVKJHWWSKCPS-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.19
Rot. Bonds4

About tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate

tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate (PubChem CID 107255619) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
PubChem CID107255619
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nametert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
SMILESCn1cncc1CNC1C(NC(=O)OC(C)(C)C)C2CCOC21
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-15(21)19-12-11-5-6-22-14(11)13(12)18-8-10-7-17-9-20(10)4/h7,9,11-14,18H,5-6,8H2,1-4H3,(H,19,21)
InChIKeyVZEVKJHWWSKCPS-UHFFFAOYSA-N
XLogP1.19
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[7-(ethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255518
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
tert-butyl N-[[2-[(3-methylimidazol-4-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103700564
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-[7-[(1-methylpiperidin-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255537
tert-butyl N-[8-(2-ethylbutylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255699
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]cyclopropyl]carbamate
CID 107237586
tert-butyl N-[8-(pentylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255644
tert-butyl N-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate
CID 126818578
2-methyl-N-[(3-methylimidazol-4-yl)methyl]oxolan-3-amine
CID 82726357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate (CID 107255619) is tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate is Cn1cncc1CNC1C(NC(=O)OC(C)(C)C)C2CCOC21.
What is the InChIKey of tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
The InChIKey is VZEVKJHWWSKCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-16(2,3)23-15(21)19-12-11-5-6-22-14(11)13(12)18-8-10-7-17-9-20(10)4/h7,9,11-14,18H,5-6,8H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate?
tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate has a molecular weight of 322.41 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(3-methylimidazol-4-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate is sourced from PubChem (CID 107255619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).