(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid

C13H18N2O4 — CID 69082020

IUPAC(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(N)cc1OC[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C13H18N2O4/c1-18-11-5-4-9(14)7-12(11)19-8-10-3-2-6-15(10)13(16)17/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyWMDYZTWUWUBVRO-JTQLQIEISA-N
MW266.30 g/mol
LogP1.80
Rot. Bonds4

About (2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 69082020) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid
PubChem CID69082020
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(N)cc1OC[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C13H18N2O4/c1-18-11-5-4-9(14)7-12(11)19-8-10-3-2-6-15(10)13(16)17/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyWMDYZTWUWUBVRO-JTQLQIEISA-N
XLogP1.80
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 123182921
4-methoxy-3-[(1-methylpiperidin-3-yl)methoxy]aniline
CID 57021873
tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69019989
ethyl 2-[2-(5-amino-2-methoxyphenyl)ethyl]pyrrolidine-1-carboxylate
CID 54299975
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
(2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 123722121
2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 22648416
2-(5-amino-2-methoxyphenoxy)acetic acid
CID 59419305
4-methoxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenol
CID 122185342
(2R)-2-[[4-[(3-methoxyphenyl)methoxy]phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 69402656
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid (CID 69082020) is (2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid is COc1ccc(N)cc1OC[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WMDYZTWUWUBVRO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-11-5-4-9(14)7-12(11)19-8-10-3-2-6-15(10)13(16)17/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69082020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).