tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate

C14H23NO3 — CID 15939101

IUPACtert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate
SMILESC=CC(O)(C=C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-6-14(17,7-2)11-9-8-10-15(11)12(16)18-13(3,4)5/h6-7,11,17H,1-2,8-10H2,3-5H3/t11-/m0/s1
InChIKeyPQWVGCIQZGDWPN-NSHDSACASA-N
MW253.34 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate (PubChem CID 15939101) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate
PubChem CID15939101
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate
SMILESC=CC(O)(C=C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-6-14(17,7-2)11-9-8-10-15(11)12(16)18-13(3,4)5/h6-7,11,17H,1-2,8-10H2,3-5H3/t11-/m0/s1
InChIKeyPQWVGCIQZGDWPN-NSHDSACASA-N
XLogP2.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.49
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 (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate (CID 15939101) is tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate is C=CC(O)(C=C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is PQWVGCIQZGDWPN-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO3/c1-6-14(17,7-2)11-9-8-10-15(11)12(16)18-13(3,4)5/h6-7,11,17H,1-2,8-10H2,3-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-hydroxypenta-1,4-dien-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15939101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).