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

C12H21N3O4 — CID 114086173

IUPAC(3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCNC(=O)NC(=O)C(C)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H21N3O4/c1-4-13-12(19)14-10(16)8(3)15-5-7(2)9(6-15)11(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,13,14,16,19)/t7-,8?,9-/m1/s1
InChIKeyRTVDBIJWQQIZAD-PSGOWDBMSA-N
MW271.32 g/mol
LogP-0.13
Rot. Bonds4

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

(3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114086173) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114086173
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCNC(=O)NC(=O)C(C)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H21N3O4/c1-4-13-12(19)14-10(16)8(3)15-5-7(2)9(6-15)11(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,13,14,16,19)/t7-,8?,9-/m1/s1
InChIKeyRTVDBIJWQQIZAD-PSGOWDBMSA-N
XLogP-0.13
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

N-(ethylcarbamoyl)-2-(3-hydroxyazetidin-1-yl)propanamide
CID 63282323
1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721431
N-(ethylcarbamoyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 46614180
(3S,4S)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086295
N-(ethylcarbamoyl)-2-(3-piperazin-1-ylazetidin-1-yl)propanamide
CID 66196768
2-(3-aminopyrrolidin-1-yl)-N-(ethylcarbamoyl)propanamide;hydrochloride
CID 119917700
(3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954523
N-(ethylcarbamoyl)-2-piperazin-1-ylpropanamide
CID 43089574
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)propanamide
CID 11931790
N-(ethylcarbamoyl)-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 60638694
2-(4-amino-3-ethylpiperidin-1-yl)-N-(ethylcarbamoyl)propanamide
CID 81460901
(2R)-N-(ethylcarbamoyl)-2-(4-ethylsulfonylpiperazin-1-yl)propanamide
CID 94418975

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid (CID 114086173) is (3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid is CCNC(=O)NC(=O)C(C)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RTVDBIJWQQIZAD-PSGOWDBMSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-4-13-12(19)14-10(16)8(3)15-5-7(2)9(6-15)11(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,13,14,16,19)/t7-,8?,9-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114086173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).