[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone

C21H21ClN2O2 — CID 170513891

IUPAC[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone
SMILES[C-]#[N+]c1ccc(O[C@@H]2CN(C(=O)c3ccc(C)cc3)CC[C@H]2C)cc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-14-4-6-16(7-5-14)21(25)24-11-10-15(2)20(13-24)26-17-8-9-19(23-3)18(22)12-17/h4-9,12,15,20H,10-11,13H2,1-2H3/t15-,20-/m1/s1
InChIKeyMTPOEKKSWCPEEH-FOIQADDNSA-N
MW368.86 g/mol
LogP5.13
Rot. Bonds3

About [(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone

[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 170513891) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is [(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone
PubChem CID170513891
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone
SMILES[C-]#[N+]c1ccc(O[C@@H]2CN(C(=O)c3ccc(C)cc3)CC[C@H]2C)cc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-14-4-6-16(7-5-14)21(25)24-11-10-15(2)20(13-24)26-17-8-9-19(23-3)18(22)12-17/h4-9,12,15,20H,10-11,13H2,1-2H3/t15-,20-/m1/s1
InChIKeyMTPOEKKSWCPEEH-FOIQADDNSA-N
XLogP5.13
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
CID 170513726
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one
CID 170513903
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid
CID 115918184
(4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102954869
[6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone
CID 167417704
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 114960591
(3-chloro-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102961716
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
[3-(methylamino)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 81467156

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone (CID 170513891) is [(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone is [C-]#[N+]c1ccc(O[C@@H]2CN(C(=O)c3ccc(C)cc3)CC[C@H]2C)cc1Cl.
What is the InChIKey of [(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is MTPOEKKSWCPEEH-FOIQADDNSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-14-4-6-16(7-5-14)21(25)24-11-10-15(2)20(13-24)26-17-8-9-19(23-3)18(22)12-17/h4-9,12,15,20H,10-11,13H2,1-2H3/t15-,20-/m1/s1.
What are the key properties of [(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone?
[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 368.86 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 170513891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).