heptyl pyrrolidine-2-carboxylate

C12H23NO2 — CID 14777077

IUPACheptyl pyrrolidine-2-carboxylate
SMILESCCCCCCCOC(=O)C1CCCN1
InChIInChI=1S/C12H23NO2/c1-2-3-4-5-6-10-15-12(14)11-8-7-9-13-11/h11,13H,2-10H2,1H3
InChIKeySQUOLKCUELDHIE-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.25
Rot. Bonds7

About heptyl pyrrolidine-2-carboxylate

heptyl pyrrolidine-2-carboxylate (PubChem CID 14777077) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is heptyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameheptyl pyrrolidine-2-carboxylate
PubChem CID14777077
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameheptyl pyrrolidine-2-carboxylate
SMILESCCCCCCCOC(=O)C1CCCN1
InChIInChI=1S/C12H23NO2/c1-2-3-4-5-6-10-15-12(14)11-8-7-9-13-11/h11,13H,2-10H2,1H3
InChIKeySQUOLKCUELDHIE-UHFFFAOYSA-N
XLogP2.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl (2R)-piperidine-2-carboxylate
CID 11096763
hexyl azocane-2-carboxylate
CID 114239843
butyl (2S)-piperidine-2-carboxylate
CID 54130362
(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
CID 176905476
propyl piperidine-2-carboxylate
CID 43248024
6-nitrooxyhexyl pyrrolidine-2-carboxylate
CID 69042373
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
5-oxopentyl pyrrolidine-2-carboxylate
CID 150064601
3-(2-methoxyethoxy)propyl pyrrolidine-2-carboxylate
CID 103403172
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
pentyl 4-methylpiperidine-2-carboxylate
CID 114425079

Frequently Asked Questions

What is the IUPAC name of heptyl pyrrolidine-2-carboxylate?
The IUPAC name of heptyl pyrrolidine-2-carboxylate (CID 14777077) is heptyl pyrrolidine-2-carboxylate.
What is the SMILES notation for heptyl pyrrolidine-2-carboxylate?
The canonical SMILES for heptyl pyrrolidine-2-carboxylate is CCCCCCCOC(=O)C1CCCN1.
What is the InChIKey of heptyl pyrrolidine-2-carboxylate?
The InChIKey is SQUOLKCUELDHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-3-4-5-6-10-15-12(14)11-8-7-9-13-11/h11,13H,2-10H2,1H3.
What are the key properties of heptyl pyrrolidine-2-carboxylate?
heptyl pyrrolidine-2-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 14777077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).