tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate

C24H36FN3O4 — CID 70981690

IUPACtert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)OCc2ccccc2)[C@@H](CN2CC[C@@H](F)C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36FN3O4/c1-18-12-27(16-22(29)31-17-19-8-6-5-7-9-19)21(14-26-11-10-20(25)13-26)15-28(18)23(30)32-24(2,3)4/h5-9,18,20-21H,10-17H2,1-4H3/t18-,20-,21+/m1/s1
InChIKeyZKOQDNBWAQKAMO-NRSPTQNISA-N
MW449.57 g/mol
LogP3.08
Rot. Bonds6

About tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate

tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate (PubChem CID 70981690) has the molecular formula C24H36FN3O4 and a molecular weight of 449.57 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
PubChem CID70981690
Molecular FormulaC24H36FN3O4
Molecular Weight449.57 g/mol
Exact Mass449.27
IUPAC Nametert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)OCc2ccccc2)[C@@H](CN2CC[C@@H](F)C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36FN3O4/c1-18-12-27(16-22(29)31-17-19-8-6-5-7-9-19)21(14-26-11-10-20(25)13-26)15-28(18)23(30)32-24(2,3)4/h5-9,18,20-21H,10-17H2,1-4H3/t18-,20-,21+/m1/s1
InChIKeyZKOQDNBWAQKAMO-NRSPTQNISA-N
XLogP3.08
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 134340551
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
(2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 70981695
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 167020893
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate (CID 70981690) is tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate is C[C@@H]1CN(CC(=O)OCc2ccccc2)[C@@H](CN2CC[C@@H](F)C2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
The InChIKey is ZKOQDNBWAQKAMO-NRSPTQNISA-N. The full InChI is InChI=1S/C24H36FN3O4/c1-18-12-27(16-22(29)31-17-19-8-6-5-7-9-19)21(14-26-11-10-20(25)13-26)15-28(18)23(30)32-24(2,3)4/h5-9,18,20-21H,10-17H2,1-4H3/t18-,20-,21+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 70981690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).