tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate

C20H33NO4 — CID 134846831

IUPACtert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate
SMILESC/C=C/CCCC[C@@]1(O)[C@H](C)C(=O)N2CCC[C@@]21C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-6-7-8-9-10-13-20(24)15(2)16(22)21-14-11-12-19(20,21)17(23)25-18(3,4)5/h6-7,15,24H,8-14H2,1-5H3/b7-6+/t15-,19+,20-/m1/s1
InChIKeyBZDRMDYZLPSGOE-JJUYHHJVSA-N
MW351.49 g/mol
LogP3.21
Rot. Bonds6

About tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate

tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate (PubChem CID 134846831) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate
PubChem CID134846831
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate
SMILESC/C=C/CCCC[C@@]1(O)[C@H](C)C(=O)N2CCC[C@@]21C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-6-7-8-9-10-13-20(24)15(2)16(22)21-14-11-12-19(20,21)17(23)25-18(3,4)5/h6-7,15,24H,8-14H2,1-5H3/b7-6+/t15-,19+,20-/m1/s1
InChIKeyBZDRMDYZLPSGOE-JJUYHHJVSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Penibruguieramine A
CID 139585714
methyl (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 16724816
methyl (3S,6S,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58249777
(1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one
CID 102231274
methyl (2S)-1-[[(3R,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162944810
methyl (2S)-1-[[(3S,4S,5R)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162944811
methyl (2S)-1-[[(3S,4R,5S)-4-hydroxy-5-methyl-2-oxo-5-[(E)-pentadec-4-enyl]oxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162944812
methyl (2R)-1-[[(3S,4S,5R)-5-[(E)-heptadec-6-enyl]-4-hydroxy-5-methyl-2-oxooxolan-3-yl]methyl]-5-oxopyrrolidine-2-carboxylate
CID 162951906
methyl (3S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 24953277
methyl (3aR,6R,6aS)-6-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 57872148
methyl (3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872167
methyl (3aR,6R,6aS)-6-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate?
The IUPAC name of tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate (CID 134846831) is tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate.
What is the SMILES notation for tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate?
The canonical SMILES for tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate is C/C=C/CCCC[C@@]1(O)[C@H](C)C(=O)N2CCC[C@@]21C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate?
The InChIKey is BZDRMDYZLPSGOE-JJUYHHJVSA-N. The full InChI is InChI=1S/C20H33NO4/c1-6-7-8-9-10-13-20(24)15(2)16(22)21-14-11-12-19(20,21)17(23)25-18(3,4)5/h6-7,15,24H,8-14H2,1-5H3/b7-6+/t15-,19+,20-/m1/s1.
What are the key properties of tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate?
tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 134846831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).