tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate

C19H27ClN2O3 — CID 124636399

IUPACtert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate
SMILESC[C@H]1CCN(c2c(Cl)cccc2C=O)C[C@@H]1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27ClN2O3/c1-13-9-10-22(17-14(12-23)7-6-8-15(17)20)11-16(13)21(5)18(24)25-19(2,3)4/h6-8,12-13,16H,9-11H2,1-5H3/t13-,16-/m0/s1
InChIKeyUWWNQOZHHRKEHS-BBRMVZONSA-N
MW366.89 g/mol
LogP4.23
Rot. Bonds3

About tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate (PubChem CID 124636399) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate
PubChem CID124636399
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Nametert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate
SMILESC[C@H]1CCN(c2c(Cl)cccc2C=O)C[C@@H]1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27ClN2O3/c1-13-9-10-22(17-14(12-23)7-6-8-15(17)20)11-16(13)21(5)18(24)25-19(2,3)4/h6-8,12-13,16H,9-11H2,1-5H3/t13-,16-/m0/s1
InChIKeyUWWNQOZHHRKEHS-BBRMVZONSA-N
XLogP4.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate (CID 124636399) is tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate is C[C@H]1CCN(c2c(Cl)cccc2C=O)C[C@@H]1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate?
The InChIKey is UWWNQOZHHRKEHS-BBRMVZONSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-13-9-10-22(17-14(12-23)7-6-8-15(17)20)11-16(13)21(5)18(24)25-19(2,3)4/h6-8,12-13,16H,9-11H2,1-5H3/t13-,16-/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate has a molecular weight of 366.89 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 124636399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).