3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid

C14H26N2O5 — CID 103536501

IUPAC3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid
SMILESCOC1CN(C(=O)N(CCC(=O)O)C(C)(C)C)CC1OC
InChIInChI=1S/C14H26N2O5/c1-14(2,3)16(7-6-12(17)18)13(19)15-8-10(20-4)11(9-15)21-5/h10-11H,6-9H2,1-5H3,(H,17,18)
InChIKeyVUNDHPGAKAWSHA-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.03
Rot. Bonds5

About 3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid

3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid (PubChem CID 103536501) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid
PubChem CID103536501
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid
SMILESCOC1CN(C(=O)N(CCC(=O)O)C(C)(C)C)CC1OC
InChIInChI=1S/C14H26N2O5/c1-14(2,3)16(7-6-12(17)18)13(19)15-8-10(20-4)11(9-15)21-5/h10-11H,6-9H2,1-5H3,(H,17,18)
InChIKeyVUNDHPGAKAWSHA-UHFFFAOYSA-N
XLogP1.03
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid
CID 61186565
3-[tert-butyl-(3-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61186708
2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-propylamino]acetic acid
CID 103536356
3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 114799132
3-[tert-butyl(1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61402978
3-[tert-butyl-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 106315903
3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid
CID 107405732
4-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-oxobutanoic acid
CID 129496570
2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid
CID 103536379
(3R,4S)-3,4-dimethoxypyrrolidine-1-carboxylic acid
CID 20745982
3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 65364092
3-[tert-butyl-(2,2-dimethylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 63219284

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid (CID 103536501) is 3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid is COC1CN(C(=O)N(CCC(=O)O)C(C)(C)C)CC1OC.
What is the InChIKey of 3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid?
The InChIKey is VUNDHPGAKAWSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-14(2,3)16(7-6-12(17)18)13(19)15-8-10(20-4)11(9-15)21-5/h10-11H,6-9H2,1-5H3,(H,17,18).
What are the key properties of 3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid?
3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid has a molecular weight of 302.37 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 103536501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).