tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate

C18H35NO3Sn — CID 134969603

IUPACtert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCC1(O)[C@@H](C[Sn](C)(C)C)C[C@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26NO3.3CH3.Sn/c1-7-9-15(18)11(3)10-12(8-2)16(15)13(17)19-14(4,5)6;;;;/h7,11-12,18H,1,3,8-10H2,2,4-6H3;3*1H3;/t11-,12-,15?;;;;/m0..../s1
InChIKeyCTIDDCHCNVDWOT-YLUPGOFISA-N
MW432.19 g/mol
LogP4.62
Rot. Bonds5

About tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate (PubChem CID 134969603) has the molecular formula C18H35NO3Sn and a molecular weight of 432.19 g/mol. Its IUPAC name is tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate
PubChem CID134969603
Molecular FormulaC18H35NO3Sn
Molecular Weight432.19 g/mol
Exact Mass433.16
IUPAC Nametert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCC1(O)[C@@H](C[Sn](C)(C)C)C[C@H](CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26NO3.3CH3.Sn/c1-7-9-15(18)11(3)10-12(8-2)16(15)13(17)19-14(4,5)6;;;;/h7,11-12,18H,1,3,8-10H2,2,4-6H3;3*1H3;/t11-,12-,15?;;;;/m0..../s1
InChIKeyCTIDDCHCNVDWOT-YLUPGOFISA-N
XLogP4.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.19
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate (CID 134969603) is tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate is C=CCC1(O)[C@@H](C[Sn](C)(C)C)C[C@H](CC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is CTIDDCHCNVDWOT-YLUPGOFISA-N. The full InChI is InChI=1S/C15H26NO3.3CH3.Sn/c1-7-9-15(18)11(3)10-12(8-2)16(15)13(17)19-14(4,5)6;;;;/h7,11-12,18H,1,3,8-10H2,2,4-6H3;3*1H3;/t11-,12-,15?;;;;/m0..../s1.
What are the key properties of tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 432.19 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134969603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).