[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone

C20H24Cl2N2O4 — CID 95270564

IUPAC[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)N1CCC(C2OCCO2)CC1
InChIInChI=1S/C20H24Cl2N2O4/c21-14-3-4-16(22)15(12-14)18(25)24-7-1-2-17(24)19(26)23-8-5-13(6-9-23)20-27-10-11-28-20/h3-4,12-13,17,20H,1-2,5-11H2/t17-/m0/s1
InChIKeyBFXFQSRVNJJKCC-KRWDZBQOSA-N
MW427.33 g/mol
LogP3.21
Rot. Bonds3

About [(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone

[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone (PubChem CID 95270564) has the molecular formula C20H24Cl2N2O4 and a molecular weight of 427.33 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
PubChem CID95270564
Molecular FormulaC20H24Cl2N2O4
Molecular Weight427.33 g/mol
Exact Mass426.11
IUPAC Name[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)N1CCC(C2OCCO2)CC1
InChIInChI=1S/C20H24Cl2N2O4/c21-14-3-4-16(22)15(12-14)18(25)24-7-1-2-17(24)19(26)23-8-5-13(6-9-23)20-27-10-11-28-20/h3-4,12-13,17,20H,1-2,5-11H2/t17-/m0/s1
InChIKeyBFXFQSRVNJJKCC-KRWDZBQOSA-N
XLogP3.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 95282111
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78859316
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
CID 94103130
[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 51937265
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538641
[1-(5-chloro-2-methoxybenzoyl)pyrrolidin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561047
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
CID 155965108
(2S)-1-(2,5-dichlorobenzoyl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrrolidine-2-carboxamide
CID 35263471
[1-(5-chloro-2-methoxybenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 119415519
2-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119171180
(1-benzoylpyrrolidin-2-yl)-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 112821649
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-(2,5-dichlorobenzoyl)piperidin-2-yl]methanone
CID 71661221

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone (CID 95270564) is [(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone is O=C([C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)N1CCC(C2OCCO2)CC1.
What is the InChIKey of [(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The InChIKey is BFXFQSRVNJJKCC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4/c21-14-3-4-16(22)15(12-14)18(25)24-7-1-2-17(24)19(26)23-8-5-13(6-9-23)20-27-10-11-28-20/h3-4,12-13,17,20H,1-2,5-11H2/t17-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone has a molecular weight of 427.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95270564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).