benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate

C27H33F2N3O5 — CID 135346846

IUPACbenzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)c(F)c2)[C@@H](F)C1
InChIInChI=1S/C27H33F2N3O5/c1-27(2,3)37-26(34)32-16-22(29)24(17-32)36-20-9-10-23(21(28)15-20)30-11-13-31(14-12-30)25(33)35-18-19-7-5-4-6-8-19/h4-10,15,22,24H,11-14,16-18H2,1-3H3/t22-,24-/m0/s1
InChIKeyDQGAVHOPMVUJSX-UPVQGACJSA-N
MW517.57 g/mol
LogP4.62
Rot. Bonds5

About benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate

benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate (PubChem CID 135346846) has the molecular formula C27H33F2N3O5 and a molecular weight of 517.57 g/mol. Its IUPAC name is benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate
PubChem CID135346846
Molecular FormulaC27H33F2N3O5
Molecular Weight517.57 g/mol
Exact Mass517.24
IUPAC Namebenzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)c(F)c2)[C@@H](F)C1
InChIInChI=1S/C27H33F2N3O5/c1-27(2,3)37-26(34)32-16-22(29)24(17-32)36-20-9-10-23(21(28)15-20)30-11-13-31(14-12-30)25(33)35-18-19-7-5-4-6-8-19/h4-10,15,22,24H,11-14,16-18H2,1-3H3/t22-,24-/m0/s1
InChIKeyDQGAVHOPMVUJSX-UPVQGACJSA-N
XLogP4.62
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 56977484
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate
CID 169121043
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 54399053
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate (CID 135346846) is benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Oc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)c(F)c2)[C@@H](F)C1.
What is the InChIKey of benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate?
The InChIKey is DQGAVHOPMVUJSX-UPVQGACJSA-N. The full InChI is InChI=1S/C27H33F2N3O5/c1-27(2,3)37-26(34)32-16-22(29)24(17-32)36-20-9-10-23(21(28)15-20)30-11-13-31(14-12-30)25(33)35-18-19-7-5-4-6-8-19/h4-10,15,22,24H,11-14,16-18H2,1-3H3/t22-,24-/m0/s1.
What are the key properties of benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate?
benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate has a molecular weight of 517.57 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 135346846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).