tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate

C21H30FN3O5 — CID 87209521

IUPACtert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1C(OC=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O5/c1-21(2,3)30-20(27)25-12-13-28-14-18(25)19(29-15-26)24-10-8-23(9-11-24)17-6-4-16(22)5-7-17/h4-7,15,18-19H,8-14H2,1-3H3/t18-,19?/m1/s1
InChIKeyLRXDWIMHOFGPCN-MRTLOADZSA-N
MW423.49 g/mol
LogP2.08
Rot. Bonds5

About tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate

tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate (PubChem CID 87209521) has the molecular formula C21H30FN3O5 and a molecular weight of 423.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate
PubChem CID87209521
Molecular FormulaC21H30FN3O5
Molecular Weight423.49 g/mol
Exact Mass423.22
IUPAC Nametert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1C(OC=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O5/c1-21(2,3)30-20(27)25-12-13-28-14-18(25)19(29-15-26)24-10-8-23(9-11-24)17-6-4-16(22)5-7-17/h4-7,15,18-19H,8-14H2,1-3H3/t18-,19?/m1/s1
InChIKeyLRXDWIMHOFGPCN-MRTLOADZSA-N
XLogP2.08
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate
CID 87209520
tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 103554175
tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 107128657
(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid
CID 66845289
tert-butyl 3-(4-fluoro-2-methylbenzoyl)morpholine-4-carboxylate
CID 103554020
tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate
CID 103553945
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78786208
tert-butyl 3-[1-amino-2-(4-chlorophenyl)ethyl]morpholine-4-carboxylate
CID 103554529
tert-butyl 3-[1-amino-2-(4-methylphenyl)ethyl]morpholine-4-carboxylate
CID 103554425
tert-butyl 3-[(2-ethoxy-3-fluoro-4-pyridinyl)-hydroxymethyl]morpholine-4-carboxylate
CID 114270358
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl 3-[amino(pyridin-3-yl)methyl]morpholine-4-carboxylate
CID 103554531

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate (CID 87209521) is tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@@H]1C(OC=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate?
The InChIKey is LRXDWIMHOFGPCN-MRTLOADZSA-N. The full InChI is InChI=1S/C21H30FN3O5/c1-21(2,3)30-20(27)25-12-13-28-14-18(25)19(29-15-26)24-10-8-23(9-11-24)17-6-4-16(22)5-7-17/h4-7,15,18-19H,8-14H2,1-3H3/t18-,19?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 87209521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).