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

C22H31N3O4 — CID 66973116

IUPAC(3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-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]2CCOc3ccccc32)N1C(=O)O
InChIInChI=1S/C22H31N3O4/c1-22(2,3)19-16-8-6-11-24(16)13-17(25(19)21(27)28)20(26)23-15-10-12-29-18-9-5-4-7-14(15)18/h4-5,7,9,15-17,19H,6,8,10-13H2,1-3H3,(H,23,26)(H,27,28)/t15-,16+,17+,19?/m1/s1
InChIKeyOLQYUUSMGFMBGL-STQSTRBSSA-N
MW401.51 g/mol
LogP2.87
Rot. Bonds2

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

(3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 66973116) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name(3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
PubChem CID66973116
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-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]2CCOc3ccccc32)N1C(=O)O
InChIInChI=1S/C22H31N3O4/c1-22(2,3)19-16-8-6-11-24(16)13-17(25(19)21(27)28)20(26)23-15-10-12-29-18-9-5-4-7-14(15)18/h4-5,7,9,15-17,19H,6,8,10-13H2,1-3H3,(H,23,26)(H,27,28)/t15-,16+,17+,19?/m1/s1
InChIKeyOLQYUUSMGFMBGL-STQSTRBSSA-N
XLogP2.87
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

[(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid
CID 66973247
1-tert-butyl-N-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 108757191
(3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
CID 66973097
tert-butyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]piperidine-1-carboxylate
CID 9193212
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
N-(3,4-dihydro-2H-chromen-4-yl)-2-methylcyclopropane-1-carboxamide
CID 16559700
tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-ethylcarbamate
CID 86650965
tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 66972830
2-amino-N-(3,4-dihydro-2H-chromen-4-yl)cyclopentane-1-carboxamide
CID 64824525
(3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 58137803
(2R)-1-[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124703387
N-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 46404128

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of (3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid (CID 66973116) is (3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-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,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for (3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-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]2CCOc3ccccc32)N1C(=O)O.
What is the InChIKey of (3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is OLQYUUSMGFMBGL-STQSTRBSSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2,3)19-16-8-6-11-24(16)13-17(25(19)21(27)28)20(26)23-15-10-12-29-18-9-5-4-7-14(15)18/h4-5,7,9,15-17,19H,6,8,10-13H2,1-3H3,(H,23,26)(H,27,28)/t15-,16+,17+,19?/m1/s1.
What are the key properties of (3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid?
(3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-1-tert-butyl-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 66973116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).