2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid

C13H24N2O4 — CID 113418214

IUPAC2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N1CCC(C(C)(C)C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-13(2,3)9-5-6-15(7-9)12(18)14-10(8-19-4)11(16)17/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyCORQGUHQIRBQIN-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.16
Rot. Bonds4

About 2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid

2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid (PubChem CID 113418214) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid
PubChem CID113418214
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N1CCC(C(C)(C)C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-13(2,3)9-5-6-15(7-9)12(18)14-10(8-19-4)11(16)17/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyCORQGUHQIRBQIN-UHFFFAOYSA-N
XLogP1.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-[(3-methoxypyrrolidine-1-carbonyl)amino]propanoic acid
CID 103536327
3-methoxy-2-[(4-methoxypiperidine-1-carbonyl)amino]propanoic acid
CID 81084937
2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
CID 81077084
2-[(4-tert-butylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 62083485
2-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]-3-methoxypropanoic acid
CID 113399333
3-methoxy-2-(morpholine-4-carbonylamino)propanoic acid
CID 81077004
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-3-methoxypropanoic acid
CID 81115148
4-methoxy-2-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 102962656
2-[(3-methoxypyrrolidine-1-carbonyl)amino]butanoic acid
CID 103536055
3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 81084619
(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107826487
(2R)-2-[(3-methoxypyrrolidine-1-carbonyl)amino]butanedioic acid
CID 103536216

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid (CID 113418214) is 2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid is COCC(NC(=O)N1CCC(C(C)(C)C)C1)C(=O)O.
What is the InChIKey of 2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid?
The InChIKey is CORQGUHQIRBQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)9-5-6-15(7-9)12(18)14-10(8-19-4)11(16)17/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid?
2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butylpyrrolidine-1-carbonyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 113418214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).