tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate

C19H25NO5 — CID 168867691

IUPACtert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
SMILESC=C(C(=O)Oc1ccccc1)[C@H](O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO5/c1-13(17(22)24-14-9-6-5-7-10-14)16(21)15-11-8-12-20(15)18(23)25-19(2,3)4/h5-7,9-10,15-16,21H,1,8,11-12H2,2-4H3/t15?,16-/m0/s1
InChIKeyOFAXKNRWBWSECA-LYKKTTPLSA-N
MW347.41 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate (PubChem CID 168867691) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
PubChem CID168867691
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nametert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
SMILESC=C(C(=O)Oc1ccccc1)[C@H](O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO5/c1-13(17(22)24-14-9-6-5-7-10-14)16(21)15-11-8-12-20(15)18(23)25-19(2,3)4/h5-7,9-10,15-16,21H,1,8,11-12H2,2-4H3/t15?,16-/m0/s1
InChIKeyOFAXKNRWBWSECA-LYKKTTPLSA-N
XLogP2.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2S)-2-[(1S)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate
CID 12003463
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate
CID 68998686
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate
CID 69000587
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl (2S)-2-[(1S)-1-hydroxy-2-[methyl(diphenyl)silyl]ethyl]piperidine-1-carboxylate
CID 166022734

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate (CID 168867691) is tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate is C=C(C(=O)Oc1ccccc1)[C@H](O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate?
The InChIKey is OFAXKNRWBWSECA-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H25NO5/c1-13(17(22)24-14-9-6-5-7-10-14)16(21)15-11-8-12-20(15)18(23)25-19(2,3)4/h5-7,9-10,15-16,21H,1,8,11-12H2,2-4H3/t15?,16-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168867691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).