ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

C24H31N3O4 — CID 92667546

IUPACethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2c(N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(=O)c2=O)C1
InChIInChI=1S/C24H31N3O4/c1-4-31-24(30)18-8-6-10-25(15-18)20-21(23(29)22(20)28)26-11-12-27(17(3)14-26)19-9-5-7-16(2)13-19/h5,7,9,13,17-18H,4,6,8,10-12,14-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyVRIPOINWQOSWLJ-ROUUACIJSA-N
MW425.53 g/mol
LogP2.09
Rot. Bonds5

About ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 92667546) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID92667546
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2c(N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(=O)c2=O)C1
InChIInChI=1S/C24H31N3O4/c1-4-31-24(30)18-8-6-10-25(15-18)20-21(23(29)22(20)28)26-11-12-27(17(3)14-26)19-9-5-7-16(2)13-19/h5,7,9,13,17-18H,4,6,8,10-12,14-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyVRIPOINWQOSWLJ-ROUUACIJSA-N
XLogP2.09
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate
CID 98220040
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647
ethyl (3S)-1-(5-ethyl-3-pyridinyl)piperidine-3-carboxylate
CID 169213809
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 92888041
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 92667546) is ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2c(N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(=O)c2=O)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is VRIPOINWQOSWLJ-ROUUACIJSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-31-24(30)18-8-6-10-25(15-18)20-21(23(29)22(20)28)26-11-12-27(17(3)14-26)19-9-5-7-16(2)13-19/h5,7,9,13,17-18H,4,6,8,10-12,14-15H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 92667546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).