(2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid

C17H18N2O3 — CID 91321294

IUPAC(2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESC=Cc1ccc2ccnc(OC[C@@H]3CCCN3C(=O)O)c2c1
InChIInChI=1S/C17H18N2O3/c1-2-12-5-6-13-7-8-18-16(15(13)10-12)22-11-14-4-3-9-19(14)17(20)21/h2,5-8,10,14H,1,3-4,9,11H2,(H,20,21)/t14-/m0/s1
InChIKeyNOVJEMOVCRLJGF-AWEZNQCLSA-N
MW298.34 g/mol
LogP3.40
Rot. Bonds4

About (2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 91321294) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID91321294
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESC=Cc1ccc2ccnc(OC[C@@H]3CCCN3C(=O)O)c2c1
InChIInChI=1S/C17H18N2O3/c1-2-12-5-6-13-7-8-18-16(15(13)10-12)22-11-14-4-3-9-19(14)17(20)21/h2,5-8,10,14H,1,3-4,9,11H2,(H,20,21)/t14-/m0/s1
InChIKeyNOVJEMOVCRLJGF-AWEZNQCLSA-N
XLogP3.40
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 123722121
(2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 68826905
[(2S)-2-amino-3-methylbutanoyl] (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-ethylpyrrolidine-1-carboxylate
CID 90922476
methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 44550330
2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 22648416
(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 69082020
(2S)-2-prop-2-enylpyrrolidine-1-carboxylic acid
CID 175456128
methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549477
methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549613
2-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 140516562
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
(2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 123182921

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid (CID 91321294) is (2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid is C=Cc1ccc2ccnc(OC[C@@H]3CCCN3C(=O)O)c2c1.
What is the InChIKey of (2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NOVJEMOVCRLJGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-12-5-6-13-7-8-18-16(15(13)10-12)22-11-14-4-3-9-19(14)17(20)21/h2,5-8,10,14H,1,3-4,9,11H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 91321294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).