4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid

C13H19N3O6 — CID 91121450

IUPAC4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid
SMILESO=C(NC1CCCCN(C(=O)O)CC1)On1c(O)ccc1O
InChIInChI=1S/C13H19N3O6/c17-10-4-5-11(18)16(10)22-12(19)14-9-3-1-2-7-15(8-6-9)13(20)21/h4-5,9,17-18H,1-3,6-8H2,(H,14,19)(H,20,21)
InChIKeyFHHIZRNXYQKPEM-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.96
Rot. Bonds2

About 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid

4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid (PubChem CID 91121450) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid
PubChem CID91121450
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Name4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid
SMILESO=C(NC1CCCCN(C(=O)O)CC1)On1c(O)ccc1O
InChIInChI=1S/C13H19N3O6/c17-10-4-5-11(18)16(10)22-12(19)14-9-3-1-2-7-15(8-6-9)13(20)21/h4-5,9,17-18H,1-3,6-8H2,(H,14,19)(H,20,21)
InChIKeyFHHIZRNXYQKPEM-UHFFFAOYSA-N
XLogP0.96
TPSA124.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2-(trifluoromethyl)piperidine-1-carboxylate
CID 123612673
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
tert-butyl N-[(2S)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 53964961
(2,5-Dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate
CID 54176926
(2,5-dihydroxypyrrol-1-yl) N-methylcarbamate
CID 54276480
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54370131
tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate
CID 57120685
(2,5-dihydroxypyrrol-1-yl) N-(cyclohexylmethyl)carbamate
CID 57242899
tert-butyl N-[1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 76088141
(2,5-dihydroxypyrrol-1-yl) 3-[[2-[(2R,6S)-2,6-di((113C)methyl)(2,6-13C2)azinan-1-yl]acetyl](15N)amino]propanoate
CID 90706550

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid?
The IUPAC name of 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid (CID 91121450) is 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid is O=C(NC1CCCCN(C(=O)O)CC1)On1c(O)ccc1O.
What is the InChIKey of 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid?
The InChIKey is FHHIZRNXYQKPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c17-10-4-5-11(18)16(10)22-12(19)14-9-3-1-2-7-15(8-6-9)13(20)21/h4-5,9,17-18H,1-3,6-8H2,(H,14,19)(H,20,21).
What are the key properties of 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid?
4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of 0.96, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]azocane-1-carboxylic acid is sourced from PubChem (CID 91121450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).