methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate

C13H22N2O5S — CID 7161585

IUPACmethyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C2CCCC2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H22N2O5S/c1-20-13(17)11-9-14(7-8-15(11)21(2,18)19)12(16)10-5-3-4-6-10/h10-11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyRFDLVLQQRBFIBM-NSHDSACASA-N
MW318.40 g/mol
LogP-0.18
Rot. Bonds3

About methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate

methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate (PubChem CID 7161585) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate
PubChem CID7161585
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Namemethyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C2CCCC2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H22N2O5S/c1-20-13(17)11-9-14(7-8-15(11)21(2,18)19)12(16)10-5-3-4-6-10/h10-11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyRFDLVLQQRBFIBM-NSHDSACASA-N
XLogP-0.18
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-(benzenesulfonyl)-4-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 163144259
methyl 1-methylsulfonyl-4-(propan-2-ylcarbamoyl)piperazine-2-carboxylate
CID 78455003
methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate
CID 7161590
methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170
(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
CID 81119956
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 79030040
methyl (2R)-1-(cyclopropanecarbonyl)piperidine-2-carboxylate
CID 79833593
4-(cyclohexanecarbonyl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 10550304
methyl (2R)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161675
1-methylsulfonylpiperidine-2-carboxamide
CID 43236894
methyl (2R)-1-aminopiperidine-2-carboxylate
CID 90433668
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate (CID 7161585) is methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)C2CCCC2)CCN1S(C)(=O)=O.
What is the InChIKey of methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate?
The InChIKey is RFDLVLQQRBFIBM-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-20-13(17)11-9-14(7-8-15(11)21(2,18)19)12(16)10-5-3-4-6-10/h10-11H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate?
methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate has a molecular weight of 318.40 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(cyclopentanecarbonyl)-1-methylsulfonylpiperazine-2-carboxylate is sourced from PubChem (CID 7161585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).