benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate

C17H16BrNO3 — CID 177035245

IUPACbenzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESO=C(N[C@H]1COc2ccc(CBr)cc21)OCc1ccccc1
InChIInChI=1S/C17H16BrNO3/c18-9-13-6-7-16-14(8-13)15(11-21-16)19-17(20)22-10-12-4-2-1-3-5-12/h1-8,15H,9-11H2,(H,19,20)/t15-/m0/s1
InChIKeyCYXCTFJBUZUDNM-HNNXBMFYSA-N
MW362.22 g/mol
LogP3.94
Rot. Bonds4

About benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate

benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate (PubChem CID 177035245) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
PubChem CID177035245
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Namebenzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESO=C(N[C@H]1COc2ccc(CBr)cc21)OCc1ccccc1
InChIInChI=1S/C17H16BrNO3/c18-9-13-6-7-16-14(8-13)15(11-21-16)19-17(20)22-10-12-4-2-1-3-5-12/h1-8,15H,9-11H2,(H,19,20)/t15-/m0/s1
InChIKeyCYXCTFJBUZUDNM-HNNXBMFYSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 110751299
benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate
CID 172615311
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate
CID 86730957
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-[(3R,4S)-4-aminooxolan-3-yl]carbamate
CID 121451593
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 139805620
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(3R,4R)-4-bromooxolan-3-yl]carbamate
CID 140651017
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate (CID 177035245) is benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate is O=C(N[C@H]1COc2ccc(CBr)cc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The InChIKey is CYXCTFJBUZUDNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c18-9-13-6-7-16-14(8-13)15(11-21-16)19-17(20)22-10-12-4-2-1-3-5-12/h1-8,15H,9-11H2,(H,19,20)/t15-/m0/s1.
What are the key properties of benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate?
benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate has a molecular weight of 362.22 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-5-(bromomethyl)-2,3-dihydro-1-benzofuran-3-yl]carbamate is sourced from PubChem (CID 177035245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).