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

C14H25NO3 — CID 18610697

IUPACtert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
SMILESC=CCC[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-6-9-12(16)11-8-7-10-15(11)13(17)18-14(2,3)4/h5,11-12,16H,1,6-10H2,2-4H3/t11-,12+/m0/s1
InChIKeyFTPUTEWZQDCXKG-NWDGAFQWSA-N
MW255.36 g/mol
LogP2.71
Rot. Bonds4

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

tert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate (PubChem CID 18610697) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
PubChem CID18610697
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
SMILESC=CCC[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-6-9-12(16)11-8-7-10-15(11)13(17)18-14(2,3)4/h5,11-12,16H,1,6-10H2,2-4H3/t11-,12+/m0/s1
InChIKeyFTPUTEWZQDCXKG-NWDGAFQWSA-N
XLogP2.71
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 ≤ 52.71
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-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate (CID 18610697) is tert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate is C=CCC[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate?
The InChIKey is FTPUTEWZQDCXKG-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-6-9-12(16)11-8-7-10-15(11)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-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.71, 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-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18610697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).