3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid

C16H18N2O3 — CID 107321075

IUPAC3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2c(O)ccc3ccccc23)C1
InChIInChI=1S/C16H18N2O3/c17-16(15(20)21)7-8-18(10-16)9-13-12-4-2-1-3-11(12)5-6-14(13)19/h1-6,19H,7-10,17H2,(H,20,21)
InChIKeyAXWUMOQWQPUTHP-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.53
Rot. Bonds3

About 3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107321075) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107321075
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(Cc2c(O)ccc3ccccc23)C1
InChIInChI=1S/C16H18N2O3/c17-16(15(20)21)7-8-18(10-16)9-13-12-4-2-1-3-11(12)5-6-14(13)19/h1-6,19H,7-10,17H2,(H,20,21)
InChIKeyAXWUMOQWQPUTHP-UHFFFAOYSA-N
XLogP1.53
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
3-amino-1-[(1-methylindol-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 56710153
3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
1-[[8-[(2-methylnaphthalen-1-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]methyl]naphthalen-2-ol
CID 134507355
3-amino-1-(furan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107321382
3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324306
2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 31252685
3-amino-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324729
3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid
CID 107325026
1-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 2213235
3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321335
1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 23878911

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid (CID 107321075) is 3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(Cc2c(O)ccc3ccccc23)C1.
What is the InChIKey of 3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AXWUMOQWQPUTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-16(15(20)21)7-8-18(10-16)9-13-12-4-2-1-3-11(12)5-6-14(13)19/h1-6,19H,7-10,17H2,(H,20,21).
What are the key properties of 3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2-hydroxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).