prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate

C14H21N3O3 — CID 56980657

IUPACprop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@H]1C[C@H](C)n1ccnc1
InChIInChI=1S/C14H21N3O3/c1-3-6-20-14(19)17-9-13(18)8-12(17)7-11(2)16-5-4-15-10-16/h3-5,10-13,18H,1,6-9H2,2H3/t11-,12+,13+/m0/s1
InChIKeyDDNVUMPGBIWCTF-YNEHKIRRSA-N
MW279.34 g/mol
LogP1.59
Rot. Bonds5

About prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate (PubChem CID 56980657) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate
PubChem CID56980657
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameprop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@H]1C[C@H](C)n1ccnc1
InChIInChI=1S/C14H21N3O3/c1-3-6-20-14(19)17-9-13(18)8-12(17)7-11(2)16-5-4-15-10-16/h3-5,10-13,18H,1,6-9H2,2H3/t11-,12+,13+/m0/s1
InChIKeyDDNVUMPGBIWCTF-YNEHKIRRSA-N
XLogP1.59
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-hydroxy-2-(2-imidazol-1-ylethyl)pyrrolidine-1-carboxylate
CID 19971456
prop-2-enyl 2-[(2-carbamoyl-4-pyridinyl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67752206
bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210
benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 15086212
prop-2-enyl (2S,4R)-4-hydroxy-2-[2-[[methyl(prop-2-enoxycarbonyl)amino]methyl]prop-2-enyl]pyrrolidine-1-carboxylate
CID 67879523
1-O-ethyl 3-O-prop-2-enyl 2-imidazol-1-ylpropanedioate;hydrochloride
CID 174597253
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 66051208
prop-2-enyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 67752118
prop-2-enyl 2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141053851
prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639172
(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
prop-2-enyl 2-(2-methylpropyl)-5-propan-2-ylpiperazine-1-carboxylate
CID 82247246

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate (CID 56980657) is prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O)C[C@H]1C[C@H](C)n1ccnc1.
What is the InChIKey of prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate?
The InChIKey is DDNVUMPGBIWCTF-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-6-20-14(19)17-9-13(18)8-12(17)7-11(2)16-5-4-15-10-16/h3-5,10-13,18H,1,6-9H2,2H3/t11-,12+,13+/m0/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-4-hydroxy-2-[(2S)-2-imidazol-1-ylpropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56980657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).