benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate

C27H33FN2O4 — CID 144850828

IUPACbenzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCN(C(=O)OCc3ccccc3)CC2)cc1F
InChIInChI=1S/C27H33FN2O4/c1-27(2,3)34-25(31)23-16-22(20-9-10-20)21(15-24(23)28)17-29-11-13-30(14-12-29)26(32)33-18-19-7-5-4-6-8-19/h4-8,15-16,20H,9-14,17-18H2,1-3H3
InChIKeyOQISPFPUDMMUHS-UHFFFAOYSA-N
MW468.57 g/mol
LogP5.11
Rot. Bonds6

About benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate

benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 144850828) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID144850828
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Namebenzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCN(C(=O)OCc3ccccc3)CC2)cc1F
InChIInChI=1S/C27H33FN2O4/c1-27(2,3)34-25(31)23-16-22(20-9-10-20)21(15-24(23)28)17-29-11-13-30(14-12-29)26(32)33-18-19-7-5-4-6-8-19/h4-8,15-16,20H,9-14,17-18H2,1-3H3
InChIKeyOQISPFPUDMMUHS-UHFFFAOYSA-N
XLogP5.11
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate
CID 118120704
benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140765492
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 118120583
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 59009390
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate (CID 144850828) is benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCN(C(=O)OCc3ccccc3)CC2)cc1F.
What is the InChIKey of benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is OQISPFPUDMMUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-27(2,3)34-25(31)23-16-22(20-9-10-20)21(15-24(23)28)17-29-11-13-30(14-12-29)26(32)33-18-19-7-5-4-6-8-19/h4-8,15-16,20H,9-14,17-18H2,1-3H3.
What are the key properties of benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate?
benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 144850828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).