(2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate

C11H15N3O5 — CID 90948007

IUPAC(2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate
SMILESO=C1CC[C@H](NC(=O)On2c(O)ccc2O)CCN1
InChIInChI=1S/C11H15N3O5/c15-8-2-1-7(5-6-12-8)13-11(18)19-14-9(16)3-4-10(14)17/h3-4,7,16-17H,1-2,5-6H2,(H,12,15)(H,13,18)/t7-/m0/s1
InChIKeyZMRZECGEYUKOMS-ZETCQYMHSA-N
MW269.26 g/mol
LogP-0.29
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate

(2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate (PubChem CID 90948007) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate
PubChem CID90948007
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate
SMILESO=C1CC[C@H](NC(=O)On2c(O)ccc2O)CCN1
InChIInChI=1S/C11H15N3O5/c15-8-2-1-7(5-6-12-8)13-11(18)19-14-9(16)3-4-10(14)17/h3-4,7,16-17H,1-2,5-6H2,(H,12,15)(H,13,18)/t7-/m0/s1
InChIKeyZMRZECGEYUKOMS-ZETCQYMHSA-N
XLogP-0.29
TPSA112.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate (CID 90948007) is (2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate is O=C1CC[C@H](NC(=O)On2c(O)ccc2O)CCN1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate?
The InChIKey is ZMRZECGEYUKOMS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15N3O5/c15-8-2-1-7(5-6-12-8)13-11(18)19-14-9(16)3-4-10(14)17/h3-4,7,16-17H,1-2,5-6H2,(H,12,15)(H,13,18)/t7-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate?
(2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate has a molecular weight of 269.26 g/mol, XLogP of -0.29, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) N-[(4S)-7-oxoazepan-4-yl]carbamate is sourced from PubChem (CID 90948007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).