3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate

C15H29NO2 — CID 170167883

IUPAC3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate
SMILESCC(C)CCCC(C)CCOC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H29NO2/c1-12(2)6-4-7-13(3)9-11-18-15(17)14-8-5-10-16-14/h12-14,16H,4-11H2,1-3H3/t13?,14-/m0/s1
InChIKeyAKYRTHUWTDKXFP-KZUDCZAMSA-N
MW255.40 g/mol
LogP3.13
Rot. Bonds8

About 3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate

3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 170167883) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate
PubChem CID170167883
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate
SMILESCC(C)CCCC(C)CCOC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H29NO2/c1-12(2)6-4-7-13(3)9-11-18-15(17)14-8-5-10-16-14/h12-14,16H,4-11H2,1-3H3/t13?,14-/m0/s1
InChIKeyAKYRTHUWTDKXFP-KZUDCZAMSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
heptyl pyrrolidine-2-carboxylate
CID 14777077
3-(2-methoxyethoxy)propyl pyrrolidine-2-carboxylate
CID 103403172
5-oxopentyl pyrrolidine-2-carboxylate
CID 150064601
2-cyclopropylethyl (2R)-pyrrolidine-2-carboxylate
CID 106202472
2-cyclopropylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202565
butyl (2S)-piperidine-2-carboxylate
CID 54130362
2-trimethylsilylethyl (2S)-pyrrolidine-2-carboxylate
CID 15338392
2-cyclobutylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202899
propyl piperidine-2-carboxylate
CID 43248024
ethane;2-methylpentane;pyrrolidine-2-carboxamide
CID 177141949
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-pyrrolidine-2-carboxylate
CID 103939543

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of 3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate (CID 170167883) is 3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate is CC(C)CCCC(C)CCOC(=O)[C@@H]1CCCN1.
What is the InChIKey of 3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is AKYRTHUWTDKXFP-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H29NO2/c1-12(2)6-4-7-13(3)9-11-18-15(17)14-8-5-10-16-14/h12-14,16H,4-11H2,1-3H3/t13?,14-/m0/s1.
What are the key properties of 3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate?
3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 255.40 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 170167883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).