(3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

C22H30FN3O3 — CID 66972443

IUPAC(3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESCC(C)(C)C1[C@H]2CCCN2C[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2F)N1C(=O)O
InChIInChI=1S/C22H30FN3O3/c1-22(2,3)19-16-9-6-10-25(16)12-17(26(19)21(28)29)20(27)24-18-14-8-5-4-7-13(14)11-15(18)23/h4-5,7-8,15-19H,6,9-12H2,1-3H3,(H,24,27)(H,28,29)/t15-,16+,17-,18-,19?/m0/s1
InChIKeyDXCWXMUGGJNVLL-YMNIQUSHSA-N
MW403.50 g/mol
LogP2.98
Rot. Bonds2

About (3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid

(3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 66972443) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is (3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name(3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
PubChem CID66972443
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name(3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
SMILESCC(C)(C)C1[C@H]2CCCN2C[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2F)N1C(=O)O
InChIInChI=1S/C22H30FN3O3/c1-22(2,3)19-16-9-6-10-25(16)12-17(26(19)21(28)29)20(27)24-18-14-8-5-4-7-13(14)11-15(18)23/h4-5,7-8,15-19H,6,9-12H2,1-3H3,(H,24,27)(H,28,29)/t15-,16+,17-,18-,19?/m0/s1
InChIKeyDXCWXMUGGJNVLL-YMNIQUSHSA-N
XLogP2.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of (3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (CID 66972443) is (3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for (3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for (3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is CC(C)(C)C1[C@H]2CCCN2C[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2F)N1C(=O)O.
What is the InChIKey of (3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is DXCWXMUGGJNVLL-YMNIQUSHSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-22(2,3)19-16-9-6-10-25(16)12-17(26(19)21(28)29)20(27)24-18-14-8-5-4-7-13(14)11-15(18)23/h4-5,7-8,15-19H,6,9-12H2,1-3H3,(H,24,27)(H,28,29)/t15-,16+,17-,18-,19?/m0/s1.
What are the key properties of (3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
(3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-1-tert-butyl-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 66972443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).