tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate

C15H27NO3 — CID 59552200

IUPACtert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1[C@@H](C)CC([C@@H](C)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-7-8-12-10(2)9-13(11(3)17)16(12)14(18)19-15(4,5)6/h7,10-13,17H,1,8-9H2,2-6H3/t10-,11+,12?,13?/m0/s1
InChIKeyORVWDKPAZPZMLR-ZFDZMSFRSA-N
MW269.38 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 59552200) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID59552200
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1[C@@H](C)CC([C@@H](C)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-7-8-12-10(2)9-13(11(3)17)16(12)14(18)19-15(4,5)6/h7,10-13,17H,1,8-9H2,2-6H3/t10-,11+,12?,13?/m0/s1
InChIKeyORVWDKPAZPZMLR-ZFDZMSFRSA-N
XLogP2.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.96
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)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate (CID 59552200) is tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1[C@@H](C)CC([C@@H](C)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is ORVWDKPAZPZMLR-ZFDZMSFRSA-N. The full InChI is InChI=1S/C15H27NO3/c1-7-8-12-10(2)9-13(11(3)17)16(12)14(18)19-15(4,5)6/h7,10-13,17H,1,8-9H2,2-6H3/t10-,11+,12?,13?/m0/s1.
What are the key properties of tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59552200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).