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

C16H27NO3 — CID 11426028

IUPACheptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCCCCCCCOC(=O)C1C(=O)CN2CC[C@@H](C)[C@H]12
InChIInChI=1S/C16H27NO3/c1-3-4-5-6-7-10-20-16(19)14-13(18)11-17-9-8-12(2)15(14)17/h12,14-15H,3-11H2,1-2H3/t12-,14?,15-/m1/s1
InChIKeyUGAACKWATAFNRG-SULGFLJSSA-N
MW281.40 g/mol
LogP2.41
Rot. Bonds7

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

heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate (PubChem CID 11426028) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameheptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
PubChem CID11426028
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nameheptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCCCCCCCOC(=O)C1C(=O)CN2CC[C@@H](C)[C@H]12
InChIInChI=1S/C16H27NO3/c1-3-4-5-6-7-10-20-16(19)14-13(18)11-17-9-8-12(2)15(14)17/h12,14-15H,3-11H2,1-2H3/t12-,14?,15-/m1/s1
InChIKeyUGAACKWATAFNRG-SULGFLJSSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.41
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
hexyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78877614
hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate
CID 78877062
octyl 2-oxo-1,3-thiazolidine-4-carboxylate
CID 15184550
1-O-methyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742588
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
nonyl cyclopentanecarboxylate
CID 575427
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539

Frequently Asked Questions

What is the IUPAC name of heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The IUPAC name of heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate (CID 11426028) is heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate.
What is the SMILES notation for heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The canonical SMILES for heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate is CCCCCCCOC(=O)C1C(=O)CN2CC[C@@H](C)[C@H]12.
What is the InChIKey of heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The InChIKey is UGAACKWATAFNRG-SULGFLJSSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-20-16(19)14-13(18)11-17-9-8-12(2)15(14)17/h12,14-15H,3-11H2,1-2H3/t12-,14?,15-/m1/s1.
What are the key properties of heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate is sourced from PubChem (CID 11426028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).