[1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate

C19H22Cl2N2O3 — CID 99783245

IUPAC[1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate
SMILESN#CCN1CCC(OC(=O)[C@H]2CCCO[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H22Cl2N2O3/c20-13-3-4-15(17(21)12-13)18-16(2-1-11-25-18)19(24)26-14-5-8-23(9-6-14)10-7-22/h3-4,12,14,16,18H,1-2,5-6,8-11H2/t16-,18+/m0/s1
InChIKeyHGHBEIQSGQZLEH-FUHWJXTLSA-N
MW397.30 g/mol
LogP3.99
Rot. Bonds4

About [1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate

[1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate (PubChem CID 99783245) has the molecular formula C19H22Cl2N2O3 and a molecular weight of 397.30 g/mol. Its IUPAC name is [1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate.

Molecular Properties

Compound Name[1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate
PubChem CID99783245
Molecular FormulaC19H22Cl2N2O3
Molecular Weight397.30 g/mol
Exact Mass396.10
IUPAC Name[1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate
SMILESN#CCN1CCC(OC(=O)[C@H]2CCCO[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H22Cl2N2O3/c20-13-3-4-15(17(21)12-13)18-16(2-1-11-25-18)19(24)26-14-5-8-23(9-6-14)10-7-22/h3-4,12,14,16,18H,1-2,5-6,8-11H2/t16-,18+/m0/s1
InChIKeyHGHBEIQSGQZLEH-FUHWJXTLSA-N
XLogP3.99
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid
CID 96561046
(1-ethyl-5-oxopyrrolidin-3-yl)methyl 2-(2,4-dichlorophenyl)oxane-3-carboxylate
CID 86815129
[(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate
CID 99783253
2-(3-chlorophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]acetamide
CID 63625205
2-[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]acetonitrile
CID 82131790
(2R,3R)-2-(2,4-dichlorophenyl)-N-(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)oxane-3-carboxamide
CID 154877683
2-(4-chlorophenoxy)-N-[1-(cyanomethyl)piperidin-4-yl]acetamide
CID 63627311
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932
[1-[2-(2,4-dichlorophenoxy)ethyl]piperidin-4-yl] carbamate
CID 91459026
4-chloro-N-[1-(cyanomethyl)piperidin-4-yl]-2,5-difluorobenzamide
CID 82772011
2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile
CID 3020042
2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetonitrile
CID 27280952

Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate?
The IUPAC name of [1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate (CID 99783245) is [1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate.
What is the SMILES notation for [1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate?
The canonical SMILES for [1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate is N#CCN1CCC(OC(=O)[C@H]2CCCO[C@@H]2c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of [1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate?
The InChIKey is HGHBEIQSGQZLEH-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3/c20-13-3-4-15(17(21)12-13)18-16(2-1-11-25-18)19(24)26-14-5-8-23(9-6-14)10-7-22/h3-4,12,14,16,18H,1-2,5-6,8-11H2/t16-,18+/m0/s1.
What are the key properties of [1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate?
[1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate has a molecular weight of 397.30 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)piperidin-4-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate is sourced from PubChem (CID 99783245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).