heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate

C15H25NO3 — CID 101265682

IUPACheptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCCCCCCCOC(=O)C1C(=O)CN2CCC[C@H]12
InChIInChI=1S/C15H25NO3/c1-2-3-4-5-6-10-19-15(18)14-12-8-7-9-16(12)11-13(14)17/h12,14H,2-11H2,1H3/t12-,14?/m1/s1
InChIKeyCNNHBYDLBFZMLJ-PUODRLBUSA-N
MW267.37 g/mol
LogP2.16
Rot. Bonds7

About heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate

heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate (PubChem CID 101265682) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameheptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
PubChem CID101265682
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nameheptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCCCCCCCOC(=O)C1C(=O)CN2CCC[C@H]12
InChIInChI=1S/C15H25NO3/c1-2-3-4-5-6-10-19-15(18)14-12-8-7-9-16(12)11-13(14)17/h12,14H,2-11H2,1H3/t12-,14?/m1/s1
InChIKeyCNNHBYDLBFZMLJ-PUODRLBUSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Chysin A
CID 12345304
ethyl (1R,7aR)-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11240842
Ethyl 2,3-dioxohexahydro-1h-pyrrolizine-1-carboxylate
CID 276554
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 558075
methyl (1R,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate
CID 11206173
methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate
CID 11816245
ethyl (8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 134924768
1H-Pyrrolizine-2-carboxylic acid, hexahydro-1,5-dioxo-, ethyl ester
CID 354899
Ethyl hexahydro-3,3-dimethyl-1H-pyrrolizine-1-carboxylate
CID 5200240
heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11426028
ethyl hexahydro-1H-pyrrolizine-1-carboxylate
CID 11805402
ethyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate
CID 12335061

Frequently Asked Questions

What is the IUPAC name of heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The IUPAC name of heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate (CID 101265682) is heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate.
What is the SMILES notation for heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The canonical SMILES for heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate is CCCCCCCOC(=O)C1C(=O)CN2CCC[C@H]12.
What is the InChIKey of heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The InChIKey is CNNHBYDLBFZMLJ-PUODRLBUSA-N. The full InChI is InChI=1S/C15H25NO3/c1-2-3-4-5-6-10-19-15(18)14-12-8-7-9-16(12)11-13(14)17/h12,14H,2-11H2,1H3/t12-,14?/m1/s1.
What are the key properties of heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate is sourced from PubChem (CID 101265682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).