tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate

C19H25N3O3 — CID 170906742

IUPACtert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(C=O)cc2C#N)CC1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)21(4)16-7-9-22(10-8-16)17-6-5-14(13-23)11-15(17)12-20/h5-6,11,13,16H,7-10H2,1-4H3
InChIKeyKPBYBRLCXICDMV-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate (PubChem CID 170906742) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate
PubChem CID170906742
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(C=O)cc2C#N)CC1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)21(4)16-7-9-22(10-8-16)17-6-5-14(13-23)11-15(17)12-20/h5-6,11,13,16H,7-10H2,1-4H3
InChIKeyKPBYBRLCXICDMV-UHFFFAOYSA-N
XLogP3.21
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-1-yl)-5-formylbenzonitrile
CID 126980598
tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549
tert-butyl N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-N-methylcarbamate
CID 155321924
tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate
CID 22228155
tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68976816
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
tert-butyl N-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)carbamate
CID 172826509
tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate
CID 70117212
tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 103595911
tert-butyl N-[3-[(4-formylphenyl)methyl]cyclobutyl]-N-methylcarbamate
CID 164574327
tert-butyl N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 66798728
tert-butyl N-methyl-N-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 132508976

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate (CID 170906742) is tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(C=O)cc2C#N)CC1.
What is the InChIKey of tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate?
The InChIKey is KPBYBRLCXICDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)21(4)16-7-9-22(10-8-16)17-6-5-14(13-23)11-15(17)12-20/h5-6,11,13,16H,7-10H2,1-4H3.
What are the key properties of tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate has a molecular weight of 343.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 170906742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).