tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate

C17H24BrNO4 — CID 118996733

IUPACtert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate
SMILESCOC1(OC)CC(NC(=O)OC(C)(C)C)(c2cccc(Br)c2)C1
InChIInChI=1S/C17H24BrNO4/c1-15(2,3)23-14(20)19-16(10-17(11-16,21-4)22-5)12-7-6-8-13(18)9-12/h6-9H,10-11H2,1-5H3,(H,19,20)
InChIKeyRRUFBONXXRFYIX-UHFFFAOYSA-N
MW386.29 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate

tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate (PubChem CID 118996733) has the molecular formula C17H24BrNO4 and a molecular weight of 386.29 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate
PubChem CID118996733
Molecular FormulaC17H24BrNO4
Molecular Weight386.29 g/mol
Exact Mass385.09
IUPAC Nametert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate
SMILESCOC1(OC)CC(NC(=O)OC(C)(C)C)(c2cccc(Br)c2)C1
InChIInChI=1S/C17H24BrNO4/c1-15(2,3)23-14(20)19-16(10-17(11-16,21-4)22-5)12-7-6-8-13(18)9-12/h6-9H,10-11H2,1-5H3,(H,19,20)
InChIKeyRRUFBONXXRFYIX-UHFFFAOYSA-N
XLogP3.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 142873960
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate
CID 22981119
tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate
CID 164606961
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)azetidine-1-carboxylate
CID 166608186
tert-butyl N-[1-(4-bromophenyl)-3-fluorocyclobutyl]carbamate
CID 58229889
tert-butyl N-[1-(3-bromo-4-fluorophenyl)cyclobutyl]carbamate
CID 129056408
tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate
CID 23651214
tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 166008850

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate (CID 118996733) is tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate is COC1(OC)CC(NC(=O)OC(C)(C)C)(c2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate?
The InChIKey is RRUFBONXXRFYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO4/c1-15(2,3)23-14(20)19-16(10-17(11-16,21-4)22-5)12-7-6-8-13(18)9-12/h6-9H,10-11H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate?
tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate has a molecular weight of 386.29 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate is sourced from PubChem (CID 118996733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).