2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid

C16H24N2O3 — CID 129324019

IUPAC2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid
SMILESC[C@]1(NCC(=O)O)CCN(CCCOc2ccccc2)C1
InChIInChI=1S/C16H24N2O3/c1-16(17-12-15(19)20)8-10-18(13-16)9-5-11-21-14-6-3-2-4-7-14/h2-4,6-7,17H,5,8-13H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyHQDRISQGQSFBRI-INIZCTEOSA-N
MW292.38 g/mol
LogP1.59
Rot. Bonds8

About 2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid

2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid (PubChem CID 129324019) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid
PubChem CID129324019
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid
SMILESC[C@]1(NCC(=O)O)CCN(CCCOc2ccccc2)C1
InChIInChI=1S/C16H24N2O3/c1-16(17-12-15(19)20)8-10-18(13-16)9-5-11-21-14-6-3-2-4-7-14/h2-4,6-7,17H,5,8-13H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyHQDRISQGQSFBRI-INIZCTEOSA-N
XLogP1.59
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3R)-3-methyl-1-[2-oxo-2-(2-phenoxyethylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid
CID 129323811
2-[[(3R)-1-butyl-3-methylpyrrolidin-3-yl]amino]acetic acid
CID 129322928
2-[(1-butyl-3-methylpyrrolidin-3-yl)amino]acetic acid
CID 128964498
2-[[(3S)-3-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]acetic acid
CID 129324249
N-methyl-1-[3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]methanamine
CID 106318811
3-ethyl-1-(3-phenoxypropyl)piperidine-3-carboxylic acid
CID 63137224
4-[3-(4,4-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63074580
2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid
CID 129325168
2-[[3-methyl-1-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid
CID 128974987
[3-methyl-1-[2-(2-phenoxyethoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120771836
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-phenoxypropan-1-one
CID 115304623

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid (CID 129324019) is 2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid is C[C@]1(NCC(=O)O)CCN(CCCOc2ccccc2)C1.
What is the InChIKey of 2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid?
The InChIKey is HQDRISQGQSFBRI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(17-12-15(19)20)8-10-18(13-16)9-5-11-21-14-6-3-2-4-7-14/h2-4,6-7,17H,5,8-13H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of 2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid?
2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 292.38 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 129324019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).