methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate

C15H19ClN2O3 — CID 58423179

IUPACmethyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate
SMILESCOC(=O)NC1CN(c2c(Cl)cccc2C=O)CCC1C
InChIInChI=1S/C15H19ClN2O3/c1-10-6-7-18(8-13(10)17-15(20)21-2)14-11(9-19)4-3-5-12(14)16/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,20)
InChIKeyKDCUMFPVKRDKEZ-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.72
Rot. Bonds3

About methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate

methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate (PubChem CID 58423179) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate
PubChem CID58423179
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Namemethyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate
SMILESCOC(=O)NC1CN(c2c(Cl)cccc2C=O)CCC1C
InChIInChI=1S/C15H19ClN2O3/c1-10-6-7-18(8-13(10)17-15(20)21-2)14-11(9-19)4-3-5-12(14)16/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,20)
InChIKeyKDCUMFPVKRDKEZ-UHFFFAOYSA-N
XLogP2.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate
CID 58423360
tert-butyl N-[(3R,4S)-1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]-N-methylcarbamate
CID 124636399
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde
CID 114067019
tert-butyl N-[1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-hydroxypiperidin-3-yl]carbamate
CID 140567657
methyl N-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamate;hydrochloride
CID 56832345
tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
CID 58423167
3-chloro-2-fluorobenzaldehyde;3-chloro-2-(4-hydroxypiperidin-1-yl)benzaldehyde;piperidin-4-ol
CID 159423681
2-chloro-6-(4-hydroxy-3-methylpiperidin-1-yl)benzaldehyde
CID 114679035
tert-butyl N-[1-[2-chloro-6-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate
CID 91255242
(E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114069561
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol
CID 164977520
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxybenzaldehyde
CID 58423243

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate (CID 58423179) is methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate is COC(=O)NC1CN(c2c(Cl)cccc2C=O)CCC1C.
What is the InChIKey of methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate?
The InChIKey is KDCUMFPVKRDKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10-6-7-18(8-13(10)17-15(20)21-2)14-11(9-19)4-3-5-12(14)16/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,20).
What are the key properties of methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate?
methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate has a molecular weight of 310.78 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(2-chloro-6-formylphenyl)-4-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 58423179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).