tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate

C25H38N2O3 — CID 155266713

IUPACtert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate
SMILESC[C@@H]1CN(CC2(CN(C(=O)OC(C)(C)C)C3CC3c3ccccc3)CC2)C[C@H](C)O1
InChIInChI=1S/C25H38N2O3/c1-18-14-26(15-19(2)29-18)16-25(11-12-25)17-27(23(28)30-24(3,4)5)22-13-21(22)20-9-7-6-8-10-20/h6-10,18-19,21-22H,11-17H2,1-5H3/t18-,19+,21?,22?
InChIKeyJUZCZVKRFHRMNT-IVCWUUCSSA-N
MW414.59 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate

tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate (PubChem CID 155266713) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate
PubChem CID155266713
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Nametert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate
SMILESC[C@@H]1CN(CC2(CN(C(=O)OC(C)(C)C)C3CC3c3ccccc3)CC2)C[C@H](C)O1
InChIInChI=1S/C25H38N2O3/c1-18-14-26(15-19(2)29-18)16-25(11-12-25)17-27(23(28)30-24(3,4)5)22-13-21(22)20-9-7-6-8-10-20/h6-10,18-19,21-22H,11-17H2,1-5H3/t18-,19+,21?,22?
InChIKeyJUZCZVKRFHRMNT-IVCWUUCSSA-N
XLogP4.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate?
The IUPAC name of tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate (CID 155266713) is tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate?
The canonical SMILES for tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate is C[C@@H]1CN(CC2(CN(C(=O)OC(C)(C)C)C3CC3c3ccccc3)CC2)C[C@H](C)O1.
What is the InChIKey of tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate?
The InChIKey is JUZCZVKRFHRMNT-IVCWUUCSSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-18-14-26(15-19(2)29-18)16-25(11-12-25)17-27(23(28)30-24(3,4)5)22-13-21(22)20-9-7-6-8-10-20/h6-10,18-19,21-22H,11-17H2,1-5H3/t18-,19+,21?,22?.
What are the key properties of tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate?
tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate has a molecular weight of 414.59 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methyl]-N-(2-phenylcyclopropyl)carbamate is sourced from PubChem (CID 155266713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).