tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate

C18H24N2O5 — CID 57449423

IUPACtert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
SMILESCOc1ccc2c(c1)N(CC(N)=O)C(=O)[C@@H](C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)13-8-6-11-5-7-12(24-4)9-14(11)20(16(13)22)10-15(19)21/h5,7,9,13H,6,8,10H2,1-4H3,(H2,19,21)/t13-/m0/s1
InChIKeyVKBVEOGCWLTJMH-ZDUSSCGKSA-N
MW348.40 g/mol
LogP1.42
Rot. Bonds4

About tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate

tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate (PubChem CID 57449423) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
PubChem CID57449423
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
SMILESCOc1ccc2c(c1)N(CC(N)=O)C(=O)[C@@H](C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)13-8-6-11-5-7-12(24-4)9-14(11)20(16(13)22)10-15(19)21/h5,7,9,13H,6,8,10H2,1-4H3,(H2,19,21)/t13-/m0/s1
InChIKeyVKBVEOGCWLTJMH-ZDUSSCGKSA-N
XLogP1.42
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate
CID 10134195
tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
CID 23558898
tert-butyl (2S)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681204
tert-butyl (2R)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681203
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
1-(hydroxymethyl)-7-methoxy-3,4-dihydroquinolin-2-one
CID 135138136
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 131876575
2-[(4S)-7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 2420958
ethyl 2-amino-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
CID 67422105
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate (CID 57449423) is tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate is COc1ccc2c(c1)N(CC(N)=O)C(=O)[C@@H](C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
The InChIKey is VKBVEOGCWLTJMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)13-8-6-11-5-7-12(24-4)9-14(11)20(16(13)22)10-15(19)21/h5,7,9,13H,6,8,10H2,1-4H3,(H2,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate is sourced from PubChem (CID 57449423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).