(3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid

C15H27NO2 — CID 114207962

IUPAC(3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC2CCCCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C15H27NO2/c1-12-9-16(11-14(12)15(17)18)10-13-7-5-3-2-4-6-8-13/h12-14H,2-11H2,1H3,(H,17,18)/t12-,14-/m1/s1
InChIKeyFYTIBAPUTYSUKL-TZMCWYRMSA-N
MW253.39 g/mol
LogP3.00
Rot. Bonds3

About (3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114207962) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114207962
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC2CCCCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C15H27NO2/c1-12-9-16(11-14(12)15(17)18)10-13-7-5-3-2-4-6-8-13/h12-14H,2-11H2,1H3,(H,17,18)/t12-,14-/m1/s1
InChIKeyFYTIBAPUTYSUKL-TZMCWYRMSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclobutylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65459238
(3S,4S)-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxylic acid
CID 164643865
4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63721061
(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954258
(3S,4S)-4-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 114086267
(3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086277
4-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 55226113
(3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103662
1-[cyclohexylmethyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721123
1-(cyclopentylmethyl)-3-methylazetidine;ethane
CID 170635861
1-(cyclohexylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102786041
(3S,4S)-1-[cyclopentylmethyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085926

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid (CID 114207962) is (3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(CC2CCCCCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FYTIBAPUTYSUKL-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12-9-16(11-14(12)15(17)18)10-13-7-5-3-2-4-6-8-13/h12-14H,2-11H2,1H3,(H,17,18)/t12-,14-/m1/s1.
What are the key properties of (3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 253.39 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114207962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).