tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate

C21H29Cl2N5O4 — CID 67220684

IUPACtert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C21H29Cl2N5O4/c1-21(2,3)32-20(31)28-7-6-24-17(13-28)18(29)26-8-10-27(11-9-26)19(30)25-14-4-5-15(22)16(23)12-14/h4-5,12,17,24H,6-11,13H2,1-3H3,(H,25,30)/t17-/m1/s1
InChIKeyHWNBPPJDOVXKCV-QGZVFWFLSA-N
MW486.40 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate

tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 67220684) has the molecular formula C21H29Cl2N5O4 and a molecular weight of 486.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate
PubChem CID67220684
Molecular FormulaC21H29Cl2N5O4
Molecular Weight486.40 g/mol
Exact Mass485.16
IUPAC Nametert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C21H29Cl2N5O4/c1-21(2,3)32-20(31)28-7-6-24-17(13-28)18(29)26-8-10-27(11-9-26)19(30)25-14-4-5-15(22)16(23)12-14/h4-5,12,17,24H,6-11,13H2,1-3H3,(H,25,30)/t17-/m1/s1
InChIKeyHWNBPPJDOVXKCV-QGZVFWFLSA-N
XLogP2.88
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
N-(3,4-dichlorophenyl)-4-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]piperazine-1-carboxamide
CID 40620726
4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
CID 71004610
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
4-[(2R)-4-tert-butylpiperazine-2-carbonyl]-N-(3-fluoro-4-isocyanophenyl)piperazine-1-carboxamide
CID 140599816
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
tert-butyl 3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 129217036
tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 2815818
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669
4-amino-N-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 79867440
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate (CID 67220684) is tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is HWNBPPJDOVXKCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29Cl2N5O4/c1-21(2,3)32-20(31)28-7-6-24-17(13-28)18(29)26-8-10-27(11-9-26)19(30)25-14-4-5-15(22)16(23)12-14/h4-5,12,17,24H,6-11,13H2,1-3H3,(H,25,30)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 486.40 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 67220684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).