ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

C18H31NO5 — CID 138970017

IUPACditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1OC
InChIInChI=1S/C18H31NO5/c1-9-10-12-11-13(15(20)23-17(2,3)4)19(14(12)22-8)16(21)24-18(5,6)7/h9,12-14H,1,10-11H2,2-8H3/t12-,13+,14?/m1/s1
InChIKeyYHEMFWVKHIFXDC-AMIUJLCOSA-N
MW341.45 g/mol
LogP3.50
Rot. Bonds4

About ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 138970017) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID138970017
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nameditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1OC
InChIInChI=1S/C18H31NO5/c1-9-10-12-11-13(15(20)23-17(2,3)4)19(14(12)22-8)16(21)24-18(5,6)7/h9,12-14H,1,10-11H2,2-8H3/t12-,13+,14?/m1/s1
InChIKeyYHEMFWVKHIFXDC-AMIUJLCOSA-N
XLogP3.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 138970017) is ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1OC.
What is the InChIKey of ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is YHEMFWVKHIFXDC-AMIUJLCOSA-N. The full InChI is InChI=1S/C18H31NO5/c1-9-10-12-11-13(15(20)23-17(2,3)4)19(14(12)22-8)16(21)24-18(5,6)7/h9,12-14H,1,10-11H2,2-8H3/t12-,13+,14?/m1/s1.
What are the key properties of ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-5-methoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 138970017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).