benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane

C23H35FN2O4 — CID 142135211

IUPACbenzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)NC1(CC2CN(C(=O)OCc3ccccc3)CC2F)CC1
InChIInChI=1S/C21H29FN2O4.C2H6/c1-20(2,3)28-18(25)23-21(9-10-21)11-16-12-24(13-17(16)22)19(26)27-14-15-7-5-4-6-8-15;1-2/h4-8,16-17H,9-14H2,1-3H3,(H,23,25);1-2H3
InChIKeyBPWMFZHXPVFGOZ-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.07
Rot. Bonds5

About benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane

benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 142135211) has the molecular formula C23H35FN2O4 and a molecular weight of 422.54 g/mol. Its IUPAC name is benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane
PubChem CID142135211
Molecular FormulaC23H35FN2O4
Molecular Weight422.54 g/mol
Exact Mass422.26
IUPAC Namebenzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)NC1(CC2CN(C(=O)OCc3ccccc3)CC2F)CC1
InChIInChI=1S/C21H29FN2O4.C2H6/c1-20(2,3)28-18(25)23-21(9-10-21)11-16-12-24(13-17(16)22)19(26)27-14-15-7-5-4-6-8-15;1-2/h4-8,16-17H,9-14H2,1-3H3,(H,23,25);1-2H3
InChIKeyBPWMFZHXPVFGOZ-UHFFFAOYSA-N
XLogP5.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane with MolForge

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Related Compounds

benzyl (3aS,6R,6aR)-6-fluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 67490904
benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 67490967
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
CID 156538201

Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane (CID 142135211) is benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)NC1(CC2CN(C(=O)OCc3ccccc3)CC2F)CC1.
What is the InChIKey of benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is BPWMFZHXPVFGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O4.C2H6/c1-20(2,3)28-18(25)23-21(9-10-21)11-16-12-24(13-17(16)22)19(26)27-14-15-7-5-4-6-8-15;1-2/h4-8,16-17H,9-14H2,1-3H3,(H,23,25);1-2H3.
What are the key properties of benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane?
benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 422.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 142135211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).