(2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate

C20H18N2O6 — CID 90878567

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate
SMILESO=C(Cc1ccc(NC(=O)OCc2ccccc2)cc1)On1c(O)ccc1O
InChIInChI=1S/C20H18N2O6/c23-17-10-11-18(24)22(17)28-19(25)12-14-6-8-16(9-7-14)21-20(26)27-13-15-4-2-1-3-5-15/h1-11,23-24H,12-13H2,(H,21,26)
InChIKeyIWWBIIUYWOVAGZ-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.85
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate (PubChem CID 90878567) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate
PubChem CID90878567
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate
SMILESO=C(Cc1ccc(NC(=O)OCc2ccccc2)cc1)On1c(O)ccc1O
InChIInChI=1S/C20H18N2O6/c23-17-10-11-18(24)22(17)28-19(25)12-14-6-8-16(9-7-14)21-20(26)27-13-15-4-2-1-3-5-15/h1-11,23-24H,12-13H2,(H,21,26)
InChIKeyIWWBIIUYWOVAGZ-UHFFFAOYSA-N
XLogP2.85
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-[4-[2-(2,2-dimethylpropanoylamino)-2-oxoethyl]phenyl]carbamate
CID 67901820
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
[4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 71085684
molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 161029288
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
(4-phenylphenyl)methyl 2-(4-acetamidophenyl)acetate
CID 8611518
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate (CID 90878567) is (2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate is O=C(Cc1ccc(NC(=O)OCc2ccccc2)cc1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate?
The InChIKey is IWWBIIUYWOVAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c23-17-10-11-18(24)22(17)28-19(25)12-14-6-8-16(9-7-14)21-20(26)27-13-15-4-2-1-3-5-15/h1-11,23-24H,12-13H2,(H,21,26).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate has a molecular weight of 382.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate is sourced from PubChem (CID 90878567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).