[(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid

C11H14N2O5 — CID 87600320

IUPAC[(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid
SMILESCOc1c(N2CCC[C@H](NC(=O)O)C2)c(=O)c1=O
InChIInChI=1S/C11H14N2O5/c1-18-10-7(8(14)9(10)15)13-4-2-3-6(5-13)12-11(16)17/h6,12H,2-5H2,1H3,(H,16,17)/t6-/m0/s1
InChIKeyAXPHDNPDZOQTAA-LURJTMIESA-N
MW254.24 g/mol
LogP-0.47
Rot. Bonds3

About [(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid

[(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid (PubChem CID 87600320) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is [(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid
PubChem CID87600320
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name[(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid
SMILESCOc1c(N2CCC[C@H](NC(=O)O)C2)c(=O)c1=O
InChIInChI=1S/C11H14N2O5/c1-18-10-7(8(14)9(10)15)13-4-2-3-6(5-13)12-11(16)17/h6,12H,2-5H2,1H3,(H,16,17)/t6-/m0/s1
InChIKeyAXPHDNPDZOQTAA-LURJTMIESA-N
XLogP-0.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357
[(3R)-1-methylpiperidin-3-yl]carbamic acid
CID 175691082
[(3S)-1-methylpiperidin-3-yl]carbamic acid
CID 172824480
[1-(5-amino-3-iodo-2-methylindazol-4-yl)piperidin-3-yl]carbamic acid
CID 139413882
[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]carbamic acid
CID 135281348
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202
(1-cyclopropylpiperidin-3-yl)carbamic acid
CID 170157266
[1-(4-amino-3-pyridinyl)piperidin-3-yl]carbamic acid
CID 70982126
[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 23064896
[(3S)-1-(6-aminothieno[3,2-b]pyridin-7-yl)piperidin-3-yl]carbamic acid
CID 90279325
N-[1-(2,3-dimethylquinolin-4-yl)piperidin-3-yl]acetamide
CID 84600217
N-[1-(8-methoxy-3-methylquinolin-4-yl)piperidin-3-yl]propanamide
CID 119044389

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid (CID 87600320) is [(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid is COc1c(N2CCC[C@H](NC(=O)O)C2)c(=O)c1=O.
What is the InChIKey of [(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid?
The InChIKey is AXPHDNPDZOQTAA-LURJTMIESA-N. The full InChI is InChI=1S/C11H14N2O5/c1-18-10-7(8(14)9(10)15)13-4-2-3-6(5-13)12-11(16)17/h6,12H,2-5H2,1H3,(H,16,17)/t6-/m0/s1.
What are the key properties of [(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid?
[(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid has a molecular weight of 254.24 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 87600320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).