methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate

C20H27Cl2N3O3 — CID 11069974

IUPACmethyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1
InChIInChI=1S/C20H27Cl2N3O3/c1-14(23-7-3-4-8-23)18-13-24(20(27)28-2)9-10-25(18)19(26)12-15-5-6-16(21)17(22)11-15/h5-6,11,14,18H,3-4,7-10,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyONEIDYFRAIKBGR-KSSFIOAISA-N
MW428.36 g/mol
LogP3.30
Rot. Bonds4

About methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate

methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate (PubChem CID 11069974) has the molecular formula C20H27Cl2N3O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
PubChem CID11069974
Molecular FormulaC20H27Cl2N3O3
Molecular Weight428.36 g/mol
Exact Mass427.14
IUPAC Namemethyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1
InChIInChI=1S/C20H27Cl2N3O3/c1-14(23-7-3-4-8-23)18-13-24(20(27)28-2)9-10-25(18)19(26)12-15-5-6-16(21)17(22)11-15/h5-6,11,14,18H,3-4,7-10,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyONEIDYFRAIKBGR-KSSFIOAISA-N
XLogP3.30
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester
CID 3505
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
(+/-)-trans-U-50488 methanesulfonate salt
CID 135349
1-Piperazinecarboxylic acid, 4-(2-(3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (2E)-2-butenedioate (1:1)
CID 6442840
GR-103545
CID 6603856
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
2-(3,4-Dichloro-phenyl)-1-(7-pyrrolidin-1-ylmethyl-1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-ethanone
CID 9955378
GR 94839
CID 131626
Lpk-26
CID 10043746
2-(3,4-Dichlorophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;methanesulfonic acid
CID 9912313

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate?
The IUPAC name of methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate (CID 11069974) is methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1.
What is the InChIKey of methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate?
The InChIKey is ONEIDYFRAIKBGR-KSSFIOAISA-N. The full InChI is InChI=1S/C20H27Cl2N3O3/c1-14(23-7-3-4-8-23)18-13-24(20(27)28-2)9-10-25(18)19(26)12-15-5-6-16(21)17(22)11-15/h5-6,11,14,18H,3-4,7-10,12-13H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate?
methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate has a molecular weight of 428.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 11069974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).