tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate

C23H32ClN3O4 — CID 99787578

IUPACtert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)C(=O)C1
InChIInChI=1S/C23H32ClN3O4/c1-23(2,3)31-22(30)26-12-13-27(21(29)16-26)19-8-5-11-25(15-19)20(28)10-9-17-6-4-7-18(24)14-17/h4,6-7,14,19H,5,8-13,15-16H2,1-3H3/t19-/m1/s1
InChIKeyQDMGHSXPJMLWQO-LJQANCHMSA-N
MW449.98 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 99787578) has the molecular formula C23H32ClN3O4 and a molecular weight of 449.98 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate
PubChem CID99787578
Molecular FormulaC23H32ClN3O4
Molecular Weight449.98 g/mol
Exact Mass449.21
IUPAC Nametert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)C(=O)C1
InChIInChI=1S/C23H32ClN3O4/c1-23(2,3)31-22(30)26-12-13-27(21(29)16-26)19-8-5-11-25(15-19)20(28)10-9-17-6-4-7-18(24)14-17/h4,6-7,14,19H,5,8-13,15-16H2,1-3H3/t19-/m1/s1
InChIKeyQDMGHSXPJMLWQO-LJQANCHMSA-N
XLogP3.34
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate (CID 99787578) is tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)C(=O)C1.
What is the InChIKey of tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate?
The InChIKey is QDMGHSXPJMLWQO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32ClN3O4/c1-23(2,3)31-22(30)26-12-13-27(21(29)16-26)19-8-5-11-25(15-19)20(28)10-9-17-6-4-7-18(24)14-17/h4,6-7,14,19H,5,8-13,15-16H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 449.98 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 99787578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).