tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate

C21H30FNO4 — CID 67406569

IUPACtert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COC/C=C\COCc1ccccc1
InChIInChI=1S/C21H30FNO4/c1-21(2,3)27-20(24)23-14-18(22)13-19(23)16-26-12-8-7-11-25-15-17-9-5-4-6-10-17/h4-10,18-19H,11-16H2,1-3H3/b8-7-/t18-,19-/m0/s1
InChIKeyAIJRKYSLIRYPQU-XSAZBNQGSA-N
MW379.47 g/mol
LogP4.12
Rot. Bonds8

About tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 67406569) has the molecular formula C21H30FNO4 and a molecular weight of 379.47 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID67406569
Molecular FormulaC21H30FNO4
Molecular Weight379.47 g/mol
Exact Mass379.22
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COC/C=C\COCc1ccccc1
InChIInChI=1S/C21H30FNO4/c1-21(2,3)27-20(24)23-14-18(22)13-19(23)16-26-12-8-7-11-25-15-17-9-5-4-6-10-17/h4-10,18-19H,11-16H2,1-3H3/b8-7-/t18-,19-/m0/s1
InChIKeyAIJRKYSLIRYPQU-XSAZBNQGSA-N
XLogP4.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 46877990
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
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CID 128596
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4R-cis)-
CID 3064674
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4S-trans)-
CID 3064675
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4R-trans)-
CID 3064676

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate (CID 67406569) is tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COC/C=C\COCc1ccccc1.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is AIJRKYSLIRYPQU-XSAZBNQGSA-N. The full InChI is InChI=1S/C21H30FNO4/c1-21(2,3)27-20(24)23-14-18(22)13-19(23)16-26-12-8-7-11-25-15-17-9-5-4-6-10-17/h4-10,18-19H,11-16H2,1-3H3/b8-7-/t18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 379.47 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67406569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).