tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate

C15H20BrNO5 — CID 170833337

IUPACtert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(Br)cc(C=O)c1
InChIInChI=1S/C15H20BrNO5/c1-15(2,3)22-14(21)17-7-12(19)13(20)10-4-9(8-18)5-11(16)6-10/h4-6,8,12-13,19-20H,7H2,1-3H3,(H,17,21)
InChIKeyXLOOQNYFTPHCGY-UHFFFAOYSA-N
MW374.23 g/mol
LogP2.18
Rot. Bonds5

About tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170833337) has the molecular formula C15H20BrNO5 and a molecular weight of 374.23 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170833337
Molecular FormulaC15H20BrNO5
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Nametert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(Br)cc(C=O)c1
InChIInChI=1S/C15H20BrNO5/c1-15(2,3)22-14(21)17-7-12(19)13(20)10-4-9(8-18)5-11(16)6-10/h4-6,8,12-13,19-20H,7H2,1-3H3,(H,17,21)
InChIKeyXLOOQNYFTPHCGY-UHFFFAOYSA-N
XLogP2.18
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(3-fluoro-5-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884760
tert-butyl N-[3-(5-formylthiophen-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170831544
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-[3-(4-bromo-2-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833234
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
tert-butyl N-[3-(2-aminopyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170831631
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate (CID 170833337) is tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(Br)cc(C=O)c1.
What is the InChIKey of tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is XLOOQNYFTPHCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO5/c1-15(2,3)22-14(21)17-7-12(19)13(20)10-4-9(8-18)5-11(16)6-10/h4-6,8,12-13,19-20H,7H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 374.23 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170833337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).