(3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid

C18H23NO3 — CID 125133836

IUPAC(3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)C[C@H]2CCc3ccccc3C2)C1
InChIInChI=1S/C18H23NO3/c1-18(17(21)22)8-9-19(12-18)16(20)11-13-6-7-14-4-2-3-5-15(14)10-13/h2-5,13H,6-12H2,1H3,(H,21,22)/t13-,18-/m0/s1
InChIKeyMYMCLYWSKAGFTM-UGSOOPFHSA-N
MW301.39 g/mol
LogP2.50
Rot. Bonds3

About (3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid

(3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 125133836) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID125133836
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)C[C@H]2CCc3ccccc3C2)C1
InChIInChI=1S/C18H23NO3/c1-18(17(21)22)8-9-19(12-18)16(20)11-13-6-7-14-4-2-3-5-15(14)10-13/h2-5,13H,6-12H2,1H3,(H,21,22)/t13-,18-/m0/s1
InChIKeyMYMCLYWSKAGFTM-UGSOOPFHSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid (CID 125133836) is (3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)C[C@H]2CCc3ccccc3C2)C1.
What is the InChIKey of (3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MYMCLYWSKAGFTM-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(17(21)22)8-9-19(12-18)16(20)11-13-6-7-14-4-2-3-5-15(14)10-13/h2-5,13H,6-12H2,1H3,(H,21,22)/t13-,18-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125133836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).