(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid

C15H27N3O3 — CID 103928209

IUPAC(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NC1CCN2CCCC2C1)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-15(2,3)12(13(19)20)17-14(21)16-10-6-8-18-7-4-5-11(18)9-10/h10-12H,4-9H2,1-3H3,(H,19,20)(H2,16,17,21)/t10?,11?,12-/m0/s1
InChIKeyBLSPFQUAITXZGD-MCIGGMRASA-N
MW297.40 g/mol
LogP1.41
Rot. Bonds3

About (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid

(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid (PubChem CID 103928209) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid
PubChem CID103928209
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NC1CCN2CCCC2C1)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-15(2,3)12(13(19)20)17-14(21)16-10-6-8-18-7-4-5-11(18)9-10/h10-12H,4-9H2,1-3H3,(H,19,20)(H2,16,17,21)/t10?,11?,12-/m0/s1
InChIKeyBLSPFQUAITXZGD-MCIGGMRASA-N
XLogP1.41
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-Ethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 3251971
(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoic acid
CID 10493333
(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 10729783
L-Leucine, N-[(2,6-dimethyl-1-piperidinyl)carbonyl]-4-methyl-, cis-(9CI)
CID 15199488
2-[1,2,3,5,6,7,8,8a-Octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid
CID 54967460
2-(1,2,3,5,6,7,8,8a-Octahydroindolizin-1-ylcarbamoylamino)propanoic acid
CID 54967462
(2S)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid
CID 54967508
2-(1,2,3,5,6,7,8,8a-Octahydroindolizin-1-ylcarbamoylamino)acetic acid
CID 55139389
2-[(4-Ethyl-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 55160652
3,3-Dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61181637
(2S)-3,3-dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61182685
3-Methyl-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
CID 61183879

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid (CID 103928209) is (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)NC1CCN2CCCC2C1)C(=O)O.
What is the InChIKey of (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is BLSPFQUAITXZGD-MCIGGMRASA-N. The full InChI is InChI=1S/C15H27N3O3/c1-15(2,3)12(13(19)20)17-14(21)16-10-6-8-18-7-4-5-11(18)9-10/h10-12H,4-9H2,1-3H3,(H,19,20)(H2,16,17,21)/t10?,11?,12-/m0/s1.
What are the key properties of (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 297.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylcarbamoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103928209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).