(3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid

C12H22N2O4 — CID 114086295

IUPAC(3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOCCNC(=O)C(C)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-8-6-14(7-10(8)12(16)17)9(2)11(15)13-4-5-18-3/h8-10H,4-7H2,1-3H3,(H,13,15)(H,16,17)/t8-,9?,10-/m1/s1
InChIKeyIMQACCKSTPCOFE-RCAUJQPQSA-N
MW258.32 g/mol
LogP-0.21
Rot. Bonds6

About (3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114086295) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114086295
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOCCNC(=O)C(C)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-8-6-14(7-10(8)12(16)17)9(2)11(15)13-4-5-18-3/h8-10H,4-7H2,1-3H3,(H,13,15)(H,16,17)/t8-,9?,10-/m1/s1
InChIKeyIMQACCKSTPCOFE-RCAUJQPQSA-N
XLogP-0.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.21
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

1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 55150446
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(3-methoxypropyl)propanamide
CID 103577229
(3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086173
1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721431
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
CID 115302045
N-(2-methoxyethyl)-2-(3-piperazin-1-ylazetidin-1-yl)propanamide
CID 66196942
N-(3-methoxypropyl)-2-[3-methyl-4-(methylamino)piperidin-1-yl]propanamide
CID 114499096
2-[1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]piperidin-4-yl]oxyacetic acid
CID 63902809
cis-(1S,2R)-2-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 114092791
N-(3-methoxypropyl)-2-[3-methyl-4-(propylamino)piperidin-1-yl]propanamide
CID 114499445
1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984303
2-(2-methoxyethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974198

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid (CID 114086295) is (3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid is COCCNC(=O)C(C)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IMQACCKSTPCOFE-RCAUJQPQSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8-6-14(7-10(8)12(16)17)9(2)11(15)13-4-5-18-3/h8-10H,4-7H2,1-3H3,(H,13,15)(H,16,17)/t8-,9?,10-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114086295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).