3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid

C14H26N2O4 — CID 114799132

IUPAC3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)N1CCC(CCO)C1
InChIInChI=1S/C14H26N2O4/c1-14(2,3)16(8-5-12(18)19)13(20)15-7-4-11(10-15)6-9-17/h11,17H,4-10H2,1-3H3,(H,18,19)
InChIKeyDWSVQCVIUFIVRJ-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.39
Rot. Bonds5

About 3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid

3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid (PubChem CID 114799132) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
PubChem CID114799132
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)N1CCC(CCO)C1
InChIInChI=1S/C14H26N2O4/c1-14(2,3)16(8-5-12(18)19)13(20)15-7-4-11(10-15)6-9-17/h11,17H,4-10H2,1-3H3,(H,18,19)
InChIKeyDWSVQCVIUFIVRJ-UHFFFAOYSA-N
XLogP1.39
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[tert-butyl-(3-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61186708
3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid
CID 61186565
3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 114799133
3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid
CID 103536501
4-[[3-(2-hydroxyethyl)piperidine-1-carbonyl]-propan-2-ylamino]butanoic acid
CID 107228340
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoacetic acid
CID 104767982
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
7-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]heptanoic acid
CID 114799037
2-[1-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
CID 114798908
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115968617
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)propan-1-one
CID 114797505
3-[tert-butyl-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 106315903

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid (CID 114799132) is 3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)N1CCC(CCO)C1.
What is the InChIKey of 3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
The InChIKey is DWSVQCVIUFIVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-14(2,3)16(8-5-12(18)19)13(20)15-7-4-11(10-15)6-9-17/h11,17H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid?
3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 114799132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).