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

C12H22N2O3 — CID 61186565

IUPAC3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)N1CCCC1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)14(9-6-10(15)16)11(17)13-7-4-5-8-13/h4-9H2,1-3H3,(H,15,16)
InChIKeyLNBUIJLQQOADPN-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.78
Rot. Bonds3

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

3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid (PubChem CID 61186565) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid
PubChem CID61186565
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)N1CCCC1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)14(9-6-10(15)16)11(17)13-7-4-5-8-13/h4-9H2,1-3H3,(H,15,16)
InChIKeyLNBUIJLQQOADPN-UHFFFAOYSA-N
XLogP1.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[tert-butyl(1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61402978
3-[tert-butyl-(3-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61186708
3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid
CID 107405732
2-[azocane-1-carbonyl(tert-butyl)amino]acetic acid
CID 79256503
3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 65364092
3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid
CID 103536501
3-[tert-butyl-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 106315903
3-[tert-butyl-(2,2-dimethylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 63219284
3-[tert-butyl-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 114799132
3-[tert-butyl-(2-ethylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61206908
3-[tert-butyl-(2-carbamoylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61200021
3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid
CID 60833031

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid (CID 61186565) is 3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)N1CCCC1.
What is the InChIKey of 3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid?
The InChIKey is LNBUIJLQQOADPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)14(9-6-10(15)16)11(17)13-7-4-5-8-13/h4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid?
3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61186565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).