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

C14H25NO3 — CID 14808644

IUPACtert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H](CO)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-7-11(10-16)12-8-6-9-15(12)13(17)18-14(2,3)4/h5,11-12,16H,1,6-10H2,2-4H3/t11-,12-/m0/s1
InChIKeyXKBRFJQIZDZONJ-RYUDHWBXSA-N
MW255.36 g/mol
LogP2.57
Rot. Bonds4

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

tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 14808644) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID14808644
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H](CO)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-7-11(10-16)12-8-6-9-15(12)13(17)18-14(2,3)4/h5,11-12,16H,1,6-10H2,2-4H3/t11-,12-/m0/s1
InChIKeyXKBRFJQIZDZONJ-RYUDHWBXSA-N
XLogP2.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.57
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
(3R,4S)-tert-Butyl 3-allyl-4-hydroxypyrrolidine-1-carboxylate
CID 86335709
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(hydroxymethyl)-3-vinylpyrrolidine
CID 23726640
tert-butyl (4S)-2-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 134881115
tert-butyl (3S,5S)-5-ethyl-2-hydroxy-2-prop-2-enyl-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate
CID 134969603
tert-butyl (4R)-4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 146165269
tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 10540051
tert-butyl (2S)-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 14808645
(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid
CID 101714681
rac-tert-butyl (3R,4S)-3-hydroxy-4-(2-methylprop-2-en-1-yl)pyrrolidine-1-carboxylate
CID 165787347
(S)-tert-Butyl 2-((1R,2S)-1-hydroxy-2-methylbut-3-en-1-yl)pyrrolidine-1-carboxylate
CID 11097165
tert-butyl (2R,4S)-4-hydroxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 11845447

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate (CID 14808644) is tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate is C=CC[C@@H](CO)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is XKBRFJQIZDZONJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-7-11(10-16)12-8-6-9-15(12)13(17)18-14(2,3)4/h5,11-12,16H,1,6-10H2,2-4H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 14808644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).