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

C23H33Cl2N3O3 — CID 10719153

IUPACtert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
SMILESC[C@H]([C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C23H33Cl2N3O3/c1-16(26-9-5-6-10-26)20-15-27(22(30)31-23(2,3)4)11-12-28(20)21(29)14-17-7-8-18(24)19(25)13-17/h7-8,13,16,20H,5-6,9-12,14-15H2,1-4H3/t16-,20+/m1/s1
InChIKeyNFYHRIITTGWAQV-UZLBHIALSA-N
MW470.44 g/mol
LogP4.47
Rot. Bonds4

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

tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate (PubChem CID 10719153) has the molecular formula C23H33Cl2N3O3 and a molecular weight of 470.44 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
PubChem CID10719153
Molecular FormulaC23H33Cl2N3O3
Molecular Weight470.44 g/mol
Exact Mass469.19
IUPAC Nametert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
SMILESC[C@H]([C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C23H33Cl2N3O3/c1-16(26-9-5-6-10-26)20-15-27(22(30)31-23(2,3)4)11-12-28(20)21(29)14-17-7-8-18(24)19(25)13-17/h7-8,13,16,20H,5-6,9-12,14-15H2,1-4H3/t16-,20+/m1/s1
InChIKeyNFYHRIITTGWAQV-UZLBHIALSA-N
XLogP4.47
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate
CID 10719152
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate
CID 100733768
tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632852
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate (CID 10719153) is tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate is C[C@H]([C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1.
What is the InChIKey of tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate?
The InChIKey is NFYHRIITTGWAQV-UZLBHIALSA-N. The full InChI is InChI=1S/C23H33Cl2N3O3/c1-16(26-9-5-6-10-26)20-15-27(22(30)31-23(2,3)4)11-12-28(20)21(29)14-17-7-8-18(24)19(25)13-17/h7-8,13,16,20H,5-6,9-12,14-15H2,1-4H3/t16-,20+/m1/s1.
What are the key properties of tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate?
tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate has a molecular weight of 470.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 10719153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).