[(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

C13H21NO4 — CID 162953448

IUPAC[(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@@]1(O)CCN2CC[C@H](O)[C@H]21
InChIInChI=1S/C13H21NO4/c1-3-9(2)12(16)18-8-13(17)5-7-14-6-4-10(15)11(13)14/h3,10-11,15,17H,4-8H2,1-2H3/b9-3-/t10-,11-,13-/m0/s1
InChIKeyYVRMERSDBXNQSI-TZERFRKQSA-N
MW255.31 g/mol
LogP0.07
Rot. Bonds3

About [(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

[(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 162953448) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is [(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID162953448
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name[(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@@]1(O)CCN2CC[C@H](O)[C@H]21
InChIInChI=1S/C13H21NO4/c1-3-9(2)12(16)18-8-13(17)5-7-14-6-4-10(15)11(13)14/h3,10-11,15,17H,4-8H2,1-2H3/b9-3-/t10-,11-,13-/m0/s1
InChIKeyYVRMERSDBXNQSI-TZERFRKQSA-N
XLogP0.07
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
CID 6428022
[(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate
CID 162968050
(1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl)methyl 2-methylbut-2-enoate
CID 162968049
[(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
CID 138976609
(1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102056175
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
[7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbut-2-enoate
CID 13457
1-(diethylamino)-3,5,6,7,8,8a-hexahydro-2H-indolizine-1,7,8-triol
CID 140579617
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
CID 70936795
[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 162905516
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046
(7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate
CID 101417632

Frequently Asked Questions

What is the IUPAC name of [(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate (CID 162953448) is [(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@@]1(O)CCN2CC[C@H](O)[C@H]21.
What is the InChIKey of [(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate?
The InChIKey is YVRMERSDBXNQSI-TZERFRKQSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-9(2)12(16)18-8-13(17)5-7-14-6-4-10(15)11(13)14/h3,10-11,15,17H,4-8H2,1-2H3/b9-3-/t10-,11-,13-/m0/s1.
What are the key properties of [(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate?
[(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 255.31 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162953448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).