methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate

C16H18ClNO3S — CID 86264285

IUPACmethyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)/C=C/c2ccccc2Cl)C1
InChIInChI=1S/C16H18ClNO3S/c1-21-16(20)11-22-13-8-9-18(10-13)15(19)7-6-12-4-2-3-5-14(12)17/h2-7,13H,8-11H2,1H3/b7-6+
InChIKeyOSYBRAQPDFFPGX-VOTSOKGWSA-N
MW339.84 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264285) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID86264285
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC Namemethyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)/C=C/c2ccccc2Cl)C1
InChIInChI=1S/C16H18ClNO3S/c1-21-16(20)11-22-13-8-9-18(10-13)15(19)7-6-12-4-2-3-5-14(12)17/h2-7,13H,8-11H2,1H3/b7-6+
InChIKeyOSYBRAQPDFFPGX-VOTSOKGWSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 154845277
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982058
(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 90505090
2-[4-[3-(2-chlorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 77133316
tert-butyl N-[3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918924
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982564
3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 171136723
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate (CID 86264285) is methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(C(=O)/C=C/c2ccccc2Cl)C1.
What is the InChIKey of methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is OSYBRAQPDFFPGX-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-21-16(20)11-22-13-8-9-18(10-13)15(19)7-6-12-4-2-3-5-14(12)17/h2-7,13H,8-11H2,1H3/b7-6+.
What are the key properties of methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 339.84 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).