[4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol

C13H25NO2 — CID 178169055

IUPAC[4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol
SMILESCC(C)CC1CCOC2C(CNC2CO)C1
InChIInChI=1S/C13H25NO2/c1-9(2)5-10-3-4-16-13-11(6-10)7-14-12(13)8-15/h9-15H,3-8H2,1-2H3
InChIKeyPXGAABQHYHMPGU-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.41
Rot. Bonds3

About [4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol

[4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol (PubChem CID 178169055) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is [4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol.

Molecular Properties

Compound Name[4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol
PubChem CID178169055
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name[4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol
SMILESCC(C)CC1CCOC2C(CNC2CO)C1
InChIInChI=1S/C13H25NO2/c1-9(2)5-10-3-4-16-13-11(6-10)7-14-12(13)8-15/h9-15H,3-8H2,1-2H3
InChIKeyPXGAABQHYHMPGU-UHFFFAOYSA-N
XLogP1.41
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-cyclopropyl-2-(2-methylpropyl)piperidin-3-yl]methanol
CID 83916879
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(hydroxymethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 174143487
(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 174087294
[3-(2-methylpropyl)cyclopentyl]methanol
CID 90809607
(4S,5aS,8S,8aR)-N-[(3R)-3-hydroxy-2-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]butyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 163981988
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(8R)-10,11,12-trihydroxy-7,7-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridecan-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 169246998
(4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 176871475
[2-(2-methylpropyl)azetidin-3-yl]methanol
CID 105428528
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 169247017
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(3R,5Z,7R,8R)-10,11,12-trihydroxy-3,7-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 170361794
(4S,5aS,8S,8aR)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 169247064
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 174143618

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol?
The IUPAC name of [4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol (CID 178169055) is [4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol.
What is the SMILES notation for [4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol?
The canonical SMILES for [4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol is CC(C)CC1CCOC2C(CNC2CO)C1.
What is the InChIKey of [4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol?
The InChIKey is PXGAABQHYHMPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)5-10-3-4-16-13-11(6-10)7-14-12(13)8-15/h9-15H,3-8H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol?
[4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol has a molecular weight of 227.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrol-8-yl]methanol is sourced from PubChem (CID 178169055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).