(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid

C20H26ClNO5S — CID 169107191

IUPAC(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid
SMILESCC(C)OC(=O)OC(C)SC1CCN(Cc2ccccc2Cl)C/C1=C\C(=O)O
InChIInChI=1S/C20H26ClNO5S/c1-13(2)26-20(25)27-14(3)28-18-8-9-22(12-16(18)10-19(23)24)11-15-6-4-5-7-17(15)21/h4-7,10,13-14,18H,8-9,11-12H2,1-3H3,(H,23,24)/b16-10+
InChIKeyUFXASGWVPZYXLY-MHWRWJLKSA-N
MW427.95 g/mol
LogP4.57
Rot. Bonds7

About (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid

(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid (PubChem CID 169107191) has the molecular formula C20H26ClNO5S and a molecular weight of 427.95 g/mol. Its IUPAC name is (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid
PubChem CID169107191
Molecular FormulaC20H26ClNO5S
Molecular Weight427.95 g/mol
Exact Mass427.12
IUPAC Name(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid
SMILESCC(C)OC(=O)OC(C)SC1CCN(Cc2ccccc2Cl)C/C1=C\C(=O)O
InChIInChI=1S/C20H26ClNO5S/c1-13(2)26-20(25)27-14(3)28-18-8-9-22(12-16(18)10-19(23)24)11-15-6-4-5-7-17(15)21/h4-7,10,13-14,18H,8-9,11-12H2,1-3H3,(H,23,24)/b16-10+
InChIKeyUFXASGWVPZYXLY-MHWRWJLKSA-N
XLogP4.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate
CID 169107203
(2Z)-2-[(4S)-1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 170224352
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one
CID 155674278
[(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate
CID 169107194
(2E)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069147
(2Z)-2-[(4S)-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(methoxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169069110
(2Z)-2-[1-[(2-fluorophenyl)methyl]-4-nitrosopiperidin-3-ylidene]acetic acid
CID 170553018
1-[(2-chlorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 28630305
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid?
The IUPAC name of (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid (CID 169107191) is (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid is CC(C)OC(=O)OC(C)SC1CCN(Cc2ccccc2Cl)C/C1=C\C(=O)O.
What is the InChIKey of (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid?
The InChIKey is UFXASGWVPZYXLY-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H26ClNO5S/c1-13(2)26-20(25)27-14(3)28-18-8-9-22(12-16(18)10-19(23)24)11-15-6-4-5-7-17(15)21/h4-7,10,13-14,18H,8-9,11-12H2,1-3H3,(H,23,24)/b16-10+.
What are the key properties of (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid?
(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid has a molecular weight of 427.95 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid is sourced from PubChem (CID 169107191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).