(2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid

C17H26N2O3 — CID 97200558

IUPAC(2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N(C)CCN2CCCC2)c(C)c1
InChIInChI=1S/C17H26N2O3/c1-13-12-14(22-3)6-7-15(13)16(17(20)21)18(2)10-11-19-8-4-5-9-19/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyZZHNAQXDYOBZQN-INIZCTEOSA-N
MW306.41 g/mol
LogP2.16
Rot. Bonds7

About (2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid

(2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid (PubChem CID 97200558) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid
PubChem CID97200558
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N(C)CCN2CCCC2)c(C)c1
InChIInChI=1S/C17H26N2O3/c1-13-12-14(22-3)6-7-15(13)16(17(20)21)18(2)10-11-19-8-4-5-9-19/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyZZHNAQXDYOBZQN-INIZCTEOSA-N
XLogP2.16
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-2-[methyl(2-piperidin-1-ylethyl)amino]acetic acid
CID 72853536
1-(4-methoxyphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]propan-1-one
CID 63207477
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid
CID 72917030
2-(4-methoxyphenyl)-2-[methyl(2-piperidin-1-ylethyl)amino]ethanol
CID 111434925
1-(3-methoxyphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethanone
CID 63207254
2-cyclopropyl-2-(4-methoxy-2-methylphenyl)acetic acid
CID 175669177
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 65326509
(2S)-2-(2,6-dimethylphenyl)-2-[methyl(2-morpholin-4-ylethyl)amino]acetic acid
CID 97203147
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
1-(4-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]propan-1-one
CID 63207733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid?
The IUPAC name of (2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid (CID 97200558) is (2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid is COc1ccc([C@@H](C(=O)O)N(C)CCN2CCCC2)c(C)c1.
What is the InChIKey of (2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid?
The InChIKey is ZZHNAQXDYOBZQN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13-12-14(22-3)6-7-15(13)16(17(20)21)18(2)10-11-19-8-4-5-9-19/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid?
(2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid has a molecular weight of 306.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid is sourced from PubChem (CID 97200558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).