2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid

C16H22N2O4 — CID 99939361

IUPAC2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccccc1OCC(=O)O)C[C@@H]1CC(=O)N(C)C1
InChIInChI=1S/C16H22N2O4/c1-17(8-12-7-15(19)18(2)9-12)10-13-5-3-4-6-14(13)22-11-16(20)21/h3-6,12H,7-11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyMTUALNDALDGUOG-LBPRGKRZSA-N
MW306.36 g/mol
LogP1.06
Rot. Bonds7

About 2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid

2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid (PubChem CID 99939361) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid
PubChem CID99939361
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccccc1OCC(=O)O)C[C@@H]1CC(=O)N(C)C1
InChIInChI=1S/C16H22N2O4/c1-17(8-12-7-15(19)18(2)9-12)10-13-5-3-4-6-14(13)22-11-16(20)21/h3-6,12H,7-11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyMTUALNDALDGUOG-LBPRGKRZSA-N
XLogP1.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[methyl-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid
CID 99939363
4-[(2-ethylphenoxy)methyl]-1-methylpyrrolidin-2-one
CID 13362254
(4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one
CID 99950516
N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzenesulfonamide
CID 131899676
N-[(2-ethoxyphenyl)methyl]-N-methyl-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 97272526
2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77089620
N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 110737035
2-[2-(fluoromethyl)phenoxy]acetic acid
CID 70537240
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid
CID 142228600
2-[2-[(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)methyl]phenoxy]acetic acid
CID 70706893
2-(2-dodecylphenoxy)acetic acid
CID 572415

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid (CID 99939361) is 2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid is CN(Cc1ccccc1OCC(=O)O)C[C@@H]1CC(=O)N(C)C1.
What is the InChIKey of 2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is MTUALNDALDGUOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-17(8-12-7-15(19)18(2)9-12)10-13-5-3-4-6-14(13)22-11-16(20)21/h3-6,12H,7-11H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid?
2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 99939361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).