(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid

C13H25N3O3 — CID 79315607

IUPAC(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
SMILESCC[C@@H](NC(=O)N(C)CC1CCCN1CC)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-11(12(17)18)14-13(19)15(3)9-10-7-6-8-16(10)5-2/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1
InChIKeyTZPXMSCJNICZOY-RRKGBCIJSA-N
MW271.36 g/mol
LogP0.98
Rot. Bonds6

About (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid

(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid (PubChem CID 79315607) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
PubChem CID79315607
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
SMILESCC[C@@H](NC(=O)N(C)CC1CCCN1CC)C(=O)O
InChIInChI=1S/C13H25N3O3/c1-4-11(12(17)18)14-13(19)15(3)9-10-7-6-8-16(10)5-2/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1
InChIKeyTZPXMSCJNICZOY-RRKGBCIJSA-N
XLogP0.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 79315116
(2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107828305
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 79312017
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79315825
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 79311789
(2S)-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanoic acid
CID 107567233
2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 79311373
4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107840410
5-amino-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 79311374
2-(cyclopropylamino)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propanoic acid
CID 79315091
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide
CID 79314990
2-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpropanamide
CID 107905439

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid (CID 79315607) is (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid is CC[C@@H](NC(=O)N(C)CC1CCCN1CC)C(=O)O.
What is the InChIKey of (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
The InChIKey is TZPXMSCJNICZOY-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-4-11(12(17)18)14-13(19)15(3)9-10-7-6-8-16(10)5-2/h10-11H,4-9H2,1-3H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1.
What are the key properties of (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid?
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 79315607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).