tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate

C18H24BrNO2 — CID 102103437

IUPACtert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate
SMILESCN1CCC=C[C@H](c2cccc(Br)c2)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrNO2/c1-18(2,3)22-17(21)16-15(10-5-6-11-20(16)4)13-8-7-9-14(19)12-13/h5,7-10,12,15-16H,6,11H2,1-4H3/t15-,16+/m1/s1
InChIKeyUUOSHALNYYRSBT-CVEARBPZSA-N
MW366.30 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate

tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate (PubChem CID 102103437) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate
PubChem CID102103437
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Nametert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate
SMILESCN1CCC=C[C@H](c2cccc(Br)c2)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrNO2/c1-18(2,3)22-17(21)16-15(10-5-6-11-20(16)4)13-8-7-9-14(19)12-13/h5,7-10,12,15-16H,6,11H2,1-4H3/t15-,16+/m1/s1
InChIKeyUUOSHALNYYRSBT-CVEARBPZSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 68647261
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(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 102534139
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CID 143006069
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CID 44760067
tert-butyl N-[(3S,4R)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate (CID 102103437) is tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate is CN1CCC=C[C@H](c2cccc(Br)c2)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate?
The InChIKey is UUOSHALNYYRSBT-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24BrNO2/c1-18(2,3)22-17(21)16-15(10-5-6-11-20(16)4)13-8-7-9-14(19)12-13/h5,7-10,12,15-16H,6,11H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate?
tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate has a molecular weight of 366.30 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-(3-bromophenyl)-1-methyl-2,3,6,7-tetrahydroazepine-2-carboxylate is sourced from PubChem (CID 102103437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).