methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate

C18H23NO4 — CID 118432286

IUPACmethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2NC[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-16(20)10-13-11-19-15-8-6-5-7-12(15)9-14(13)17(21)22-4/h5-9,13,19H,10-11H2,1-4H3/t13-/m1/s1
InChIKeyAYVXSPIWWXMGDP-CYBMUJFWSA-N
MW317.38 g/mol
LogP3.02
Rot. Bonds3

About methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate

methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate (PubChem CID 118432286) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate
PubChem CID118432286
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2NC[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-18(2,3)23-16(20)10-13-11-19-15-8-6-5-7-12(15)9-14(13)17(21)22-4/h5-9,13,19H,10-11H2,1-4H3/t13-/m1/s1
InChIKeyAYVXSPIWWXMGDP-CYBMUJFWSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The IUPAC name of methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate (CID 118432286) is methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate is COC(=O)C1=Cc2ccccc2NC[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
The InChIKey is AYVXSPIWWXMGDP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2,3)23-16(20)10-13-11-19-15-8-6-5-7-12(15)9-14(13)17(21)22-4/h5-9,13,19H,10-11H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate?
methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 118432286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).