tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate

C22H34N6O3 — CID 124742053

IUPACtert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate
SMILESCCn1cnnc1[C@@H]1CN(C[C@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)CCO1
InChIInChI=1S/C22H34N6O3/c1-5-28-16-25-26-20(28)19-15-27(9-10-30-19)14-18(11-17-7-6-8-23-12-17)13-24-21(29)31-22(2,3)4/h6-8,12,16,18-19H,5,9-11,13-15H2,1-4H3,(H,24,29)/t18-,19-/m0/s1
InChIKeyXDDMIFNEPZOGQI-OALUTQOASA-N
MW430.55 g/mol
LogP2.45
Rot. Bonds8

About tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate

tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate (PubChem CID 124742053) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate
PubChem CID124742053
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Nametert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate
SMILESCCn1cnnc1[C@@H]1CN(C[C@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)CCO1
InChIInChI=1S/C22H34N6O3/c1-5-28-16-25-26-20(28)19-15-27(9-10-30-19)14-18(11-17-7-6-8-23-12-17)13-24-21(29)31-22(2,3)4/h6-8,12,16,18-19H,5,9-11,13-15H2,1-4H3,(H,24,29)/t18-,19-/m0/s1
InChIKeyXDDMIFNEPZOGQI-OALUTQOASA-N
XLogP2.45
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate (CID 124742053) is tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate is CCn1cnnc1[C@@H]1CN(C[C@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)CCO1.
What is the InChIKey of tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate?
The InChIKey is XDDMIFNEPZOGQI-OALUTQOASA-N. The full InChI is InChI=1S/C22H34N6O3/c1-5-28-16-25-26-20(28)19-15-27(9-10-30-19)14-18(11-17-7-6-8-23-12-17)13-24-21(29)31-22(2,3)4/h6-8,12,16,18-19H,5,9-11,13-15H2,1-4H3,(H,24,29)/t18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate?
tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate has a molecular weight of 430.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate is sourced from PubChem (CID 124742053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).