tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate

C13H26N2O4 — CID 86642276

IUPACtert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate
SMILESCO[C@@H]1CN(CCO)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4/c1-13(2,3)19-12(17)14-10-5-6-15(7-8-16)9-11(10)18-4/h10-11,16H,5-9H2,1-4H3,(H,14,17)/t10-,11+/m0/s1
InChIKeyRCZGSQSBGZBMQR-WDEREUQCSA-N
MW274.36 g/mol
LogP0.59
Rot. Bonds4

About tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate

tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate (PubChem CID 86642276) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate
PubChem CID86642276
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Nametert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate
SMILESCO[C@@H]1CN(CCO)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4/c1-13(2,3)19-12(17)14-10-5-6-15(7-8-16)9-11(10)18-4/h10-11,16H,5-9H2,1-4H3,(H,14,17)/t10-,11+/m0/s1
InChIKeyRCZGSQSBGZBMQR-WDEREUQCSA-N
XLogP0.59
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate (CID 86642276) is tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate is CO[C@@H]1CN(CCO)CC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate?
The InChIKey is RCZGSQSBGZBMQR-WDEREUQCSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-13(2,3)19-12(17)14-10-5-6-15(7-8-16)9-11(10)18-4/h10-11,16H,5-9H2,1-4H3,(H,14,17)/t10-,11+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate has a molecular weight of 274.36 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate is sourced from PubChem (CID 86642276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).