(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate

C19H25ClN2O6S — CID 169107203

IUPAC(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate
SMILESCNC(=O)OCSC1CCN(Cc2ccccc2Cl)C/C1=C\C(=O)O.COC=O
InChIInChI=1S/C17H21ClN2O4S.C2H4O2/c1-19-17(23)24-11-25-15-6-7-20(10-13(15)8-16(21)22)9-12-4-2-3-5-14(12)18;1-4-2-3/h2-5,8,15H,6-7,9-11H2,1H3,(H,19,23)(H,21,22);2H,1H3/b13-8+;
InChIKeyHEOZNFJAYFEHEN-FNXZNAJJSA-N
MW444.94 g/mol
LogP2.76
Rot. Bonds7

About (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate

(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate (PubChem CID 169107203) has the molecular formula C19H25ClN2O6S and a molecular weight of 444.94 g/mol. Its IUPAC name is (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate.

Molecular Properties

Compound Name(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate
PubChem CID169107203
Molecular FormulaC19H25ClN2O6S
Molecular Weight444.94 g/mol
Exact Mass444.11
IUPAC Name(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate
SMILESCNC(=O)OCSC1CCN(Cc2ccccc2Cl)C/C1=C\C(=O)O.COC=O
InChIInChI=1S/C17H21ClN2O4S.C2H4O2/c1-19-17(23)24-11-25-15-6-7-20(10-13(15)8-16(21)22)9-12-4-2-3-5-14(12)18;1-4-2-3/h2-5,8,15H,6-7,9-11H2,1H3,(H,19,23)(H,21,22);2H,1H3/b13-8+;
InChIKeyHEOZNFJAYFEHEN-FNXZNAJJSA-N
XLogP2.76
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

[(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxoethylidene)piperidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate;methanol;methyl formate
CID 169107194
(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(1-propan-2-yloxycarbonyloxyethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 169107191
(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-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-(propan-2-yloxycarbonyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid
CID 170224352
[1-[(2-chlorophenyl)methyl]piperidin-4-yl] N-methylcarbamate
CID 91291495
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
(2E)-2-[4-benzoylsulfanyl-1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
CID 169069103
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
(2Z)-2-[1-[(2-fluorophenyl)methyl]-4-nitrosopiperidin-3-ylidene]acetic acid
CID 170553018
1-[(2-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 25246790
4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725305
2-amino-N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]acetamide;dihydrochloride
CID 119879595

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate?
The IUPAC name of (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate (CID 169107203) is (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate.
What is the SMILES notation for (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate?
The canonical SMILES for (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate is CNC(=O)OCSC1CCN(Cc2ccccc2Cl)C/C1=C\C(=O)O.COC=O.
What is the InChIKey of (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate?
The InChIKey is HEOZNFJAYFEHEN-FNXZNAJJSA-N. The full InChI is InChI=1S/C17H21ClN2O4S.C2H4O2/c1-19-17(23)24-11-25-15-6-7-20(10-13(15)8-16(21)22)9-12-4-2-3-5-14(12)18;1-4-2-3/h2-5,8,15H,6-7,9-11H2,1H3,(H,19,23)(H,21,22);2H,1H3/b13-8+;.
What are the key properties of (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate?
(2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate has a molecular weight of 444.94 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[(2-chlorophenyl)methyl]-4-(methylcarbamoyloxymethylsulfanyl)piperidin-3-ylidene]acetic acid;methyl formate is sourced from PubChem (CID 169107203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).