benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate

C16H18N2O5 — CID 171855425

IUPACbenzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate
SMILESO=Cc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)c[nH]1
InChIInChI=1S/C16H18N2O5/c19-9-13-6-12(7-17-13)15(21)14(20)8-18-16(22)23-10-11-4-2-1-3-5-11/h1-7,9,14-15,17,20-21H,8,10H2,(H,18,22)
InChIKeyCWKQOILJIZAYHF-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.15
Rot. Bonds7

About benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855425) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855425
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namebenzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate
SMILESO=Cc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)c[nH]1
InChIInChI=1S/C16H18N2O5/c19-9-13-6-12(7-17-13)15(21)14(20)8-18-16(22)23-10-11-4-2-1-3-5-11/h1-7,9,14-15,17,20-21H,8,10H2,(H,18,22)
InChIKeyCWKQOILJIZAYHF-UHFFFAOYSA-N
XLogP1.15
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855779
benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855821
benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855860
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[3-(3-anilinophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856903
benzyl N-[2,3-dihydroxy-3-(3-phenylmethoxyphenyl)propyl]carbamate
CID 171856933
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate (CID 171855425) is benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate is O=Cc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)c[nH]1.
What is the InChIKey of benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is CWKQOILJIZAYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c19-9-13-6-12(7-17-13)15(21)14(20)8-18-16(22)23-10-11-4-2-1-3-5-11/h1-7,9,14-15,17,20-21H,8,10H2,(H,18,22).
What are the key properties of benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 318.33 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).