benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate

C21H25F3N2O6 — CID 101053186

IUPACbenzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate
SMILESC=CCOC[C@H](NC(=O)[C@H]1[C@@H](C)[C@@H](O)CN1C(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C21H25F3N2O6/c1-3-9-31-12-15(19(29)32-11-14-7-5-4-6-8-14)25-18(28)17-13(2)16(27)10-26(17)20(30)21(22,23)24/h3-8,13,15-17,27H,1,9-12H2,2H3,(H,25,28)/t13-,15-,16-,17+/m0/s1
InChIKeyAVVYCQUBXICWQH-QSPRXWTASA-N
MW458.43 g/mol
LogP1.19
Rot. Bonds9

About benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate

benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate (PubChem CID 101053186) has the molecular formula C21H25F3N2O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate
PubChem CID101053186
Molecular FormulaC21H25F3N2O6
Molecular Weight458.43 g/mol
Exact Mass458.17
IUPAC Namebenzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate
SMILESC=CCOC[C@H](NC(=O)[C@H]1[C@@H](C)[C@@H](O)CN1C(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C21H25F3N2O6/c1-3-9-31-12-15(19(29)32-11-14-7-5-4-6-8-14)25-18(28)17-13(2)16(27)10-26(17)20(30)21(22,23)24/h3-8,13,15-17,27H,1,9-12H2,2H3,(H,25,28)/t13-,15-,16-,17+/m0/s1
InChIKeyAVVYCQUBXICWQH-QSPRXWTASA-N
XLogP1.19
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-prop-2-enoxy-2-[[(2S)-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 146364898
(2S,3R,4R,5R)-N-cyclohexyl-3,4,5-tris(phenylmethoxy)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 122227086
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 155793169
benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 18639965
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl 2-methylhex-5-enoate
CID 14713099
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 140590597
methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate
CID 174273398
dibenzyl 3-hydroxy-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate
CID 123542757

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate?
The IUPAC name of benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate (CID 101053186) is benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate is C=CCOC[C@H](NC(=O)[C@H]1[C@@H](C)[C@@H](O)CN1C(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate?
The InChIKey is AVVYCQUBXICWQH-QSPRXWTASA-N. The full InChI is InChI=1S/C21H25F3N2O6/c1-3-9-31-12-15(19(29)32-11-14-7-5-4-6-8-14)25-18(28)17-13(2)16(27)10-26(17)20(30)21(22,23)24/h3-8,13,15-17,27H,1,9-12H2,2H3,(H,25,28)/t13-,15-,16-,17+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate?
benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate has a molecular weight of 458.43 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R,3R,4R)-4-hydroxy-3-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-3-prop-2-enoxypropanoate is sourced from PubChem (CID 101053186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).