(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid

C12H22N2O4 — CID 113356014

IUPAC(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)N1CCC(CO)C1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)9(10(16)17)13-11(18)14-5-4-8(6-14)7-15/h8-9,15H,4-7H2,1-3H3,(H,13,18)(H,16,17)/t8?,9-/m0/s1
InChIKeyPCTSKBOHBUOZOT-GKAPJAKFSA-N
MW258.32 g/mol
LogP0.51
Rot. Bonds3

About (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid

(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 113356014) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID113356014
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)N1CCC(CO)C1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)9(10(16)17)13-11(18)14-5-4-8(6-14)7-15/h8-9,15H,4-7H2,1-3H3,(H,13,18)(H,16,17)/t8?,9-/m0/s1
InChIKeyPCTSKBOHBUOZOT-GKAPJAKFSA-N
XLogP0.51
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927647
(2R)-2-[[3-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 107228211
(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61403898
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927826
(2R)-2-[[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927837
3,3-dimethyl-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61408608
3-hydroxy-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 112626765
(2R)-3,3-dimethyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103928011
3-(hydroxymethyl)-N-(5-methylhexan-2-yl)pyrrolidine-1-carboxamide
CID 111443461
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859
3,3-dimethyl-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61440254

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 113356014) is (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)N1CCC(CO)C1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is PCTSKBOHBUOZOT-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)9(10(16)17)13-11(18)14-5-4-8(6-14)7-15/h8-9,15H,4-7H2,1-3H3,(H,13,18)(H,16,17)/t8?,9-/m0/s1.
What are the key properties of (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid?
(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 113356014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).