tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate

C14H25NO4 — CID 10540051

IUPACtert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=CCC(CO)[C@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-5-6-10(9-16)12-11(17)7-8-15(12)13(18)19-14(2,3)4/h5,10-12,16-17H,1,6-9H2,2-4H3/t10?,11-,12-/m0/s1
InChIKeyFQJQZJGAHQIIAT-RAMGSTBQSA-N
MW271.36 g/mol
LogP1.54
Rot. Bonds4

About tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 10540051) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID10540051
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=CCC(CO)[C@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-5-6-10(9-16)12-11(17)7-8-15(12)13(18)19-14(2,3)4/h5,10-12,16-17H,1,6-9H2,2-4H3/t10?,11-,12-/m0/s1
InChIKeyFQJQZJGAHQIIAT-RAMGSTBQSA-N
XLogP1.54
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(3R,4S)-tert-Butyl 3-allyl-4-hydroxypyrrolidine-1-carboxylate
CID 86335709
tert-butyl (2S,4R)-4-hydroxy-2-(undec-10-enoxymethyl)pyrrolidine-1-carboxylate
CID 145966429
tert-butyl (2S,4R)-4-hydroxy-2-(oct-7-enoxymethyl)pyrrolidine-1-carboxylate
CID 145977658
tert-butyl (4S)-4-[(1R)-1-hydroxypent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10968083
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(hydroxymethyl)-3-vinylpyrrolidine
CID 23726640
tert-butyl (4S)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10565080
(4R,5R)-5-[(E,2R)-hex-4-en-2-yl]-4-(hydroxymethyl)-3-methyl-1,3-oxazolidin-2-one
CID 10921842
tert-butyl (4R,5S)-5-[(2S,3R,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11163230
(4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one
CID 14039816
tert-butyl (4S)-4-[(1S,2S)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14928564
tert-butyl (2S)-2-[(1S)-1,6-dihydroxycyclohex-3-en-1-yl]pyrrolidine-1-carboxylate
CID 46854959

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate (CID 10540051) is tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate is C=CCC(CO)[C@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FQJQZJGAHQIIAT-RAMGSTBQSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-6-10(9-16)12-11(17)7-8-15(12)13(18)19-14(2,3)4/h5,10-12,16-17H,1,6-9H2,2-4H3/t10?,11-,12-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10540051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).