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

C12H20N2O5 — CID 114085897

IUPAC(3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)C(C)NC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H20N2O5/c1-4-19-11(17)8(3)13-12(18)14-5-7(2)9(6-14)10(15)16/h7-9H,4-6H2,1-3H3,(H,13,18)(H,15,16)/t7-,8?,9-/m1/s1
InChIKeySAXHXOCHLYMCTM-PSGOWDBMSA-N
MW272.30 g/mol
LogP0.30
Rot. Bonds4

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

(3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114085897) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114085897
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)C(C)NC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H20N2O5/c1-4-19-11(17)8(3)13-12(18)14-5-7(2)9(6-14)10(15)16/h7-9H,4-6H2,1-3H3,(H,13,18)(H,15,16)/t7-,8?,9-/m1/s1
InChIKeySAXHXOCHLYMCTM-PSGOWDBMSA-N
XLogP0.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 55230725
4-methyl-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63720250
1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720993
(2S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714817
(2R)-2-[(3-methoxycarbonyl-4-methylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567313
4-methyl-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 63720854
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
methyl (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]propanoate
CID 941681
1-(2-aminoethylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720942
1-(1-ethoxypropan-2-ylcarbamoyl)-3-methylpiperidine-4-carboxylic acid
CID 114278573
(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 54960242
1-[(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719869

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 114085897) is (3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is CCOC(=O)C(C)NC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SAXHXOCHLYMCTM-PSGOWDBMSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-4-19-11(17)8(3)13-12(18)14-5-7(2)9(6-14)10(15)16/h7-9H,4-6H2,1-3H3,(H,13,18)(H,15,16)/t7-,8?,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).