dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate

C18H27NO4 — CID 70533969

IUPACdipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate
SMILESCc1cn2c(c1C(=O)OC(C)C)C(C(=O)OC(C)C)CCCC2
InChIInChI=1S/C18H27NO4/c1-11(2)22-17(20)14-8-6-7-9-19-10-13(5)15(16(14)19)18(21)23-12(3)4/h10-12,14H,6-9H2,1-5H3
InChIKeyWYKGQASKRKNONH-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.58
Rot. Bonds4

About dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate

dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate (PubChem CID 70533969) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate
PubChem CID70533969
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namedipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate
SMILESCc1cn2c(c1C(=O)OC(C)C)C(C(=O)OC(C)C)CCCC2
InChIInChI=1S/C18H27NO4/c1-11(2)22-17(20)14-8-6-7-9-19-10-13(5)15(16(14)19)18(21)23-12(3)4/h10-12,14H,6-9H2,1-5H3
InChIKeyWYKGQASKRKNONH-UHFFFAOYSA-N
XLogP3.58
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate with MolForge

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Related Compounds

methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 172829635
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propan-2-yl cyclopropanecarboxylate
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propan-2-yl 2-sulfanylidenepiperidine-3-carboxylate
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dipropan-2-yl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-dicarboxylate
CID 142713572
propan-2-yl 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9489487
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propan-2-yl 1-propylpiperidine-2-carboxylate
CID 83982135
propan-2-yl 2-amino-6-(cyclopentyloxymethyl)benzoate
CID 62086478
propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 142358356

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate?
The IUPAC name of dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate (CID 70533969) is dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate is Cc1cn2c(c1C(=O)OC(C)C)C(C(=O)OC(C)C)CCCC2.
What is the InChIKey of dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate?
The InChIKey is WYKGQASKRKNONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-11(2)22-17(20)14-8-6-7-9-19-10-13(5)15(16(14)19)18(21)23-12(3)4/h10-12,14H,6-9H2,1-5H3.
What are the key properties of dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate?
dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate is sourced from PubChem (CID 70533969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).