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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Related Compounds

Tert-butyl 2-(hydroxymethyl)-2-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
CID 10966669
tert-butyl (2S,4R)-4-hydroxy-2-(undec-10-enoxymethyl)pyrrolidine-1-carboxylate
CID 145966429
tert-butyl (2R)-2-[(1R)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate
CID 15939100
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(hydroxymethyl)-3-vinylpyrrolidine
CID 23726640
tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate
CID 46854959
Tert-butyl 2-(1-hydroxyprop-2-en-1-yl)pyrrolidine-1-carboxylate
CID 5323992
tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 10540051
tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 14808644
tert-butyl (2S)-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 14808645
(2S)-1-(1-Boc-2-pyrrolidinyl)prop-2-en-1-ol
CID 10922247
(S)-tert-Butyl 2-((1R,2S)-1-hydroxy-2-methylbut-3-en-1-yl)pyrrolidine-1-carboxylate
CID 11097165
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate
CID 15424199

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).