(2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid

C14H14ClN3O3 — CID 155046882

IUPAC(2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](Oc2ccc3ccc(Cl)nc3n2)CN1C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-8-6-10(7-18(8)14(19)20)21-12-5-3-9-2-4-11(15)16-13(9)17-12/h2-5,8,10H,6-7H2,1H3,(H,19,20)/t8-,10+/m0/s1
InChIKeyPARCNHAKNWVIJB-WCBMZHEXSA-N
MW307.74 g/mol
LogP2.80
Rot. Bonds2

About (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid

(2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 155046882) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid
PubChem CID155046882
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name(2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](Oc2ccc3ccc(Cl)nc3n2)CN1C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-8-6-10(7-18(8)14(19)20)21-12-5-3-9-2-4-11(15)16-13(9)17-12/h2-5,8,10H,6-7H2,1H3,(H,19,20)/t8-,10+/m0/s1
InChIKeyPARCNHAKNWVIJB-WCBMZHEXSA-N
XLogP2.80
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-fluoro-2-(2-fluoro-6-methoxyphenyl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1,8-naphthyridine
CID 165124036
tert-butyl N-[2-[(7-amino-1,8-naphthyridin-2-yl)oxy]ethyl]-N-methylcarbamate
CID 13983450
2-(Benzyloxy)-7-chloro-1,8-naphthyridine
CID 21073265
2-(Benzyloxy)-7-chloro-4-methyl-1,8-naphthyridine
CID 21073268
(R)-6-chloro-7-ethoxy-4-methyl-3,4-dihydro-1H-2,4a,5-triaza-fluorene-2-carboxylic acid tert-butyl ester
CID 86596339
Tert-butyl 4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylate
CID 90959342
(3S)-4-(4-chloro-7-methoxy-1,8-naphthyridin-2-yl)-3-methylmorpholine
CID 126601724
4-(4-Chloro-7-methoxy-1,8-naphthyridin-2-yl)-3-methylmorpholine
CID 126601726
(13R)-4-chloro-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-11-carboxylic acid
CID 141104395
2-Chloro-4-propan-2-yloxy-1,8-naphthyridine
CID 146486135
tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate
CID 154675900
tert-butyl (2S,4R)-4-[(7-methoxy-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate
CID 154675902

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid (CID 155046882) is (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid is C[C@H]1C[C@@H](Oc2ccc3ccc(Cl)nc3n2)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is PARCNHAKNWVIJB-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-8-6-10(7-18(8)14(19)20)21-12-5-3-9-2-4-11(15)16-13(9)17-12/h2-5,8,10H,6-7H2,1H3,(H,19,20)/t8-,10+/m0/s1.
What are the key properties of (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid?
(2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 307.74 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155046882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).