(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate

C14H18N2O6 — CID 123734179

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
SMILESC#CCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O6/c1-5-8-15(13(20)21-14(2,3)4)9-12(19)22-16-10(17)6-7-11(16)18/h1,6-7,17-18H,8-9H2,2-4H3
InChIKeyPDVDZSZIAWKRNH-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.72
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate (PubChem CID 123734179) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
PubChem CID123734179
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
SMILESC#CCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O6/c1-5-8-15(13(20)21-14(2,3)4)9-12(19)22-16-10(17)6-7-11(16)18/h1,6-7,17-18H,8-9H2,2-4H3
InChIKeyPDVDZSZIAWKRNH-UHFFFAOYSA-N
XLogP0.72
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54227808
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 87489537
tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 54472893
tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine
CID 158412865
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate
CID 165468013
tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate
CID 102176875
tert-butyl N-(cyclobutylmethyl)-N-prop-2-ynylcarbamate
CID 132851274
(2,5-dihydroxypyrrol-1-yl) 2-cyanoacetate
CID 54124320
tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate
CID 135290105

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate (CID 123734179) is (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate is C#CCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate?
The InChIKey is PDVDZSZIAWKRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-5-8-15(13(20)21-14(2,3)4)9-12(19)22-16-10(17)6-7-11(16)18/h1,6-7,17-18H,8-9H2,2-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate has a molecular weight of 310.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate is sourced from PubChem (CID 123734179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).