tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate

C18H27N3O3 — CID 95775030

IUPACtert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1c2cccn2CCN1C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27N3O3/c1-13-15-6-5-8-19(15)10-11-21(13)16(22)14-7-9-20(12-14)17(23)24-18(2,3)4/h5-6,8,13-14H,7,9-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyHTSDLOYQHUDLOV-KGLIPLIRSA-N
MW333.43 g/mol
LogP2.65
Rot. Bonds1

About tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 95775030) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate
PubChem CID95775030
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1c2cccn2CCN1C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H27N3O3/c1-13-15-6-5-8-19(15)10-11-21(13)16(22)14-7-9-20(12-14)17(23)24-18(2,3)4/h5-6,8,13-14H,7,9-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyHTSDLOYQHUDLOV-KGLIPLIRSA-N
XLogP2.65
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 129314371
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tert-butyl 4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 30665594
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CID 68818466
tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate
CID 95635211
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CID 107091983
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tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
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tert-butyl (3S)-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
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tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
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CID 174192656

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate (CID 95775030) is tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate is C[C@@H]1c2cccn2CCN1C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is HTSDLOYQHUDLOV-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-15-6-5-8-19(15)10-11-21(13)16(22)14-7-9-20(12-14)17(23)24-18(2,3)4/h5-6,8,13-14H,7,9-12H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95775030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).