tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C19H27N3O4 — CID 59015724

IUPACtert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(N3C[C@H](CN)OC3=O)cc2CC1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-17(23)21-8-6-13-4-5-15(10-14(13)7-9-21)22-12-16(11-20)25-18(22)24/h4-5,10,16H,6-9,11-12,20H2,1-3H3/t16-/m0/s1
InChIKeyNADOYHWBIWTYCQ-INIZCTEOSA-N
MW361.44 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 59015724) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID59015724
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(N3C[C@H](CN)OC3=O)cc2CC1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-17(23)21-8-6-13-4-5-15(10-14(13)7-9-21)22-12-16(11-20)25-18(22)24/h4-5,10,16H,6-9,11-12,20H2,1-3H3/t16-/m0/s1
InChIKeyNADOYHWBIWTYCQ-INIZCTEOSA-N
XLogP2.31
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 71145958
3-(1-acetyl-2,3-dihydroindol-5-yl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 22982594
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
(5S)-5-(aminomethyl)-3-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-oxazolidin-2-one
CID 59953065
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 4-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylate
CID 99646556
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 89302584
tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168687211
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
CID 50992297

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 59015724) is tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(N3C[C@H](CN)OC3=O)cc2CC1.
What is the InChIKey of tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is NADOYHWBIWTYCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,3)26-17(23)21-8-6-13-4-5-15(10-14(13)7-9-21)22-12-16(11-20)25-18(22)24/h4-5,10,16H,6-9,11-12,20H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 59015724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).