methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate

C8H12ClNO2 — CID 90201504

IUPACmethyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CC2)CN1Cl
InChIInChI=1S/C8H12ClNO2/c1-12-7(11)6-4-8(2-3-8)5-10(6)9/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyYKJVYABUGSFXDZ-LURJTMIESA-N
MW189.64 g/mol
LogP1.17
Rot. Bonds1

About methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate

methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 90201504) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate
PubChem CID90201504
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Namemethyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CC2)CN1Cl
InChIInChI=1S/C8H12ClNO2/c1-12-7(11)6-4-8(2-3-8)5-10(6)9/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyYKJVYABUGSFXDZ-LURJTMIESA-N
XLogP1.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azaspiro[4.4]nonane-3-carboxylate
CID 130396900
methyl 5-azaspiro[2.4]heptane-6-carboxylate
CID 77471720
5-benzyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 67355077
methyl 1-methoxyazetidine-2-carboxylate
CID 559283
[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid
CID 140740932
(6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carbaldehyde
CID 89263594
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate
CID 10330243
5-fluoro-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167180309
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
1-[(3R)-2-methyl-2-azaspiro[4.4]nonan-3-yl]ethanone
CID 177059693

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate (CID 90201504) is methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate is COC(=O)[C@@H]1CC2(CC2)CN1Cl.
What is the InChIKey of methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is YKJVYABUGSFXDZ-LURJTMIESA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-12-7(11)6-4-8(2-3-8)5-10(6)9/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate?
methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 189.64 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-5-chloro-5-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 90201504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).