(2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate

C12H18N2O4 — CID 91127286

IUPAC(2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate
SMILESO=C(NC1CCCCCC1)On1c(O)ccc1O
InChIInChI=1S/C12H18N2O4/c15-10-7-8-11(16)14(10)18-12(17)13-9-5-3-1-2-4-6-9/h7-9,15-16H,1-6H2,(H,13,17)
InChIKeyBGMYOQBCNHBDJS-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.76
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate

(2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate (PubChem CID 91127286) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate
PubChem CID91127286
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate
SMILESO=C(NC1CCCCCC1)On1c(O)ccc1O
InChIInChI=1S/C12H18N2O4/c15-10-7-8-11(16)14(10)18-12(17)13-9-5-3-1-2-4-6-9/h7-9,15-16H,1-6H2,(H,13,17)
InChIKeyBGMYOQBCNHBDJS-UHFFFAOYSA-N
XLogP1.76
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
N-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]-2,2,2-trifluoroacetamide
CID 91392457
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(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-[(2-iodoacetyl)amino]butanoate
CID 53697571
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
(2,5-Dihydroxypyrrol-1-yl) 6-aminohexanoate
CID 53714227

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate (CID 91127286) is (2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate is O=C(NC1CCCCCC1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate?
The InChIKey is BGMYOQBCNHBDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-10-7-8-11(16)14(10)18-12(17)13-9-5-3-1-2-4-6-9/h7-9,15-16H,1-6H2,(H,13,17).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate?
(2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate has a molecular weight of 254.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) N-cycloheptylcarbamate is sourced from PubChem (CID 91127286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).