2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

C17H27NO5 — CID 135017814

IUPAC2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESC=CCCC[C@@H]1CCC[C@H]1OC(=O)N1C[C@H](O)CC1C(=O)OC
InChIInChI=1S/C17H27NO5/c1-3-4-5-7-12-8-6-9-15(12)23-17(21)18-11-13(19)10-14(18)16(20)22-2/h3,12-15,19H,1,4-11H2,2H3/t12-,13-,14?,15-/m1/s1
InChIKeyWZKLHGWWFYUOSQ-QKGHYUKFSA-N
MW325.41 g/mol
LogP2.26
Rot. Bonds6

About 2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 135017814) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID135017814
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESC=CCCC[C@@H]1CCC[C@H]1OC(=O)N1C[C@H](O)CC1C(=O)OC
InChIInChI=1S/C17H27NO5/c1-3-4-5-7-12-8-6-9-15(12)23-17(21)18-11-13(19)10-14(18)16(20)22-2/h3,12-15,19H,1,4-11H2,2H3/t12-,13-,14?,15-/m1/s1
InChIKeyWZKLHGWWFYUOSQ-QKGHYUKFSA-N
XLogP2.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 137487133
1-O-tert-butyl 2-O-methyl (2R,3R,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793145
1-O-tert-butyl 2-O-methyl (2R,3S,4R)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793200
1-O-tert-butyl 2-O-methyl (2R,3R,4S)-3-fluoro-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793436
1-O-tert-butyl 2-O-methyl (2S)-2-[(2S)-2-hydroxypent-4-enyl]-3-methylidenepyrrolidine-1,2-dicarboxylate
CID 154708002
1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 14776686
methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
CID 58212623
methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate
CID 58275613
(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid
CID 58275614
(2R,4R)-2-allyl-4-hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 68681559
1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 69223666
4-Allyl-4-hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69471548

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 135017814) is 2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate is C=CCCC[C@@H]1CCC[C@H]1OC(=O)N1C[C@H](O)CC1C(=O)OC.
What is the InChIKey of 2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is WZKLHGWWFYUOSQ-QKGHYUKFSA-N. The full InChI is InChI=1S/C17H27NO5/c1-3-4-5-7-12-8-6-9-15(12)23-17(21)18-11-13(19)10-14(18)16(20)22-2/h3,12-15,19H,1,4-11H2,2H3/t12-,13-,14?,15-/m1/s1.
What are the key properties of 2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 1-O-[(1R,2R)-2-pent-4-enylcyclopentyl] (4R)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 135017814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).