5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid

C14H20N2O4 — CID 155970550

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCc2[nH]c(C(=O)O)cc2C1
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-6-4-5-10-9(8-16)7-11(15-10)12(17)18/h7,15H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyHKXPONNEQACALQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.40
Rot. Bonds1

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid (PubChem CID 155970550) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid
PubChem CID155970550
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCc2[nH]c(C(=O)O)cc2C1
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-6-4-5-10-9(8-16)7-11(15-10)12(17)18/h7,15H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyHKXPONNEQACALQ-UHFFFAOYSA-N
XLogP2.40
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 50986433
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]acetic acid
CID 84807873
5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 166000150
tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174657732
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid (CID 155970550) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCc2[nH]c(C(=O)O)cc2C1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid?
The InChIKey is HKXPONNEQACALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-6-4-5-10-9(8-16)7-11(15-10)12(17)18/h7,15H,4-6,8H2,1-3H3,(H,17,18).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid is sourced from PubChem (CID 155970550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).