[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate

C29H38N2O2 — CID 140672111

IUPAC[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CC(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1
InChIInChI=1S/C29H38N2O2/c1-29(2,3)30-28(32)33-24-17-23(18-24)22-11-10-21-12-13-27(31-14-7-15-31)26(25(21)19-22)16-20-8-5-4-6-9-20/h4-6,8-11,19,23-24,26-27H,7,12-18H2,1-3H3,(H,30,32)/t23?,24?,26-,27+/m1/s1
InChIKeyREJULFUTPRCEJJ-ZGSTZISKSA-N
MW446.64 g/mol
LogP5.80
Rot. Bonds5

About [3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate

[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate (PubChem CID 140672111) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is [3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate
PubChem CID140672111
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CC(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1
InChIInChI=1S/C29H38N2O2/c1-29(2,3)30-28(32)33-24-17-23(18-24)22-11-10-21-12-13-27(31-14-7-15-31)26(25(21)19-22)16-20-8-5-4-6-9-20/h4-6,8-11,19,23-24,26-27H,7,12-18H2,1-3H3,(H,30,32)/t23?,24?,26-,27+/m1/s1
InChIKeyREJULFUTPRCEJJ-ZGSTZISKSA-N
XLogP5.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate (CID 140672111) is [3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CC(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1.
What is the InChIKey of [3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate?
The InChIKey is REJULFUTPRCEJJ-ZGSTZISKSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-29(2,3)30-28(32)33-24-17-23(18-24)22-11-10-21-12-13-27(31-14-7-15-31)26(25(21)19-22)16-20-8-5-4-6-9-20/h4-6,8-11,19,23-24,26-27H,7,12-18H2,1-3H3,(H,30,32)/t23?,24?,26-,27+/m1/s1.
What are the key properties of [3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate?
[3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate has a molecular weight of 446.64 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 140672111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).