tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate

C20H38N2O4 — CID 91365781

IUPACtert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESCOCCO[C@@H]1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H38N2O4/c1-20(2,3)26-19(23)21-18-10-6-5-8-16(18)14-22-11-7-9-17(15-22)25-13-12-24-4/h16-18H,5-15H2,1-4H3,(H,21,23)/t16-,17+,18+/m0/s1
InChIKeyOQFQKJDWXZCZKM-RCCFBDPRSA-N
MW370.53 g/mol
LogP3.20
Rot. Bonds7

About tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 91365781) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate
PubChem CID91365781
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Nametert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESCOCCO[C@@H]1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H38N2O4/c1-20(2,3)26-19(23)21-18-10-6-5-8-16(18)14-22-11-7-9-17(15-22)25-13-12-24-4/h16-18H,5-15H2,1-4H3,(H,21,23)/t16-,17+,18+/m0/s1
InChIKeyOQFQKJDWXZCZKM-RCCFBDPRSA-N
XLogP3.20
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate (CID 91365781) is tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate is COCCO[C@@H]1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is OQFQKJDWXZCZKM-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H38N2O4/c1-20(2,3)26-19(23)21-18-10-6-5-8-16(18)14-22-11-7-9-17(15-22)25-13-12-24-4/h16-18H,5-15H2,1-4H3,(H,21,23)/t16-,17+,18+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 370.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 91365781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).