(6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid

C21H27N3O5 — CID 123855703

IUPAC(6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCOC(=O)N1CC2(CC2)C[C@H](C(=O)O)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O5/c1-29-20(28)24-14-21(7-8-21)13-16(19(26)27)17(24)18(25)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,26,27)/t16-,17-/m0/s1
InChIKeyAKYVSFLAWYFMQM-IRXDYDNUSA-N
MW401.46 g/mol
LogP1.66
Rot. Bonds3

About (6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid

(6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 123855703) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID123855703
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCOC(=O)N1CC2(CC2)C[C@H](C(=O)O)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O5/c1-29-20(28)24-14-21(7-8-21)13-16(19(26)27)17(24)18(25)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,26,27)/t16-,17-/m0/s1
InChIKeyAKYVSFLAWYFMQM-IRXDYDNUSA-N
XLogP1.66
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 87234267
[(3R)-oxolan-3-yl] 7-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 87234317
methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 11625778
(6S,7S)-7-(hydroxycarbamoyl)-2-methyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
CID 87078370
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
(6S,7S)-N-hydroxy-6-(4-phenylpiperazine-1-carbonyl)spiro[2.5]octane-7-carboxamide
CID 44583623
6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757398
(2S,3S,5S)-5-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-1,3-dicarboxylic acid
CID 68649380
methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 87348365
methyl 5-hydroxy-5-phenyl-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylate
CID 77263105
propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 87234284
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of (6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid (CID 123855703) is (6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for (6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for (6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid is COC(=O)N1CC2(CC2)C[C@H](C(=O)O)[C@H]1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is AKYVSFLAWYFMQM-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-29-20(28)24-14-21(7-8-21)13-16(19(26)27)17(24)18(25)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,26,27)/t16-,17-/m0/s1.
What are the key properties of (6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid?
(6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 123855703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).