tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate

C22H32N2O4 — CID 118367517

IUPACtert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)/C=C/c1ccc(CN2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C22H32N2O4/c1-16-13-23(21(26)28-22(3,4)5)14-17(2)24(16)15-19-9-7-18(8-10-19)11-12-20(25)27-6/h7-12,16-17H,13-15H2,1-6H3/b12-11+/t16-,17+
InChIKeyFQHLVWRYCTZJIQ-PPVVZDBHSA-N
MW388.51 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 118367517) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID118367517
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)/C=C/c1ccc(CN2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C22H32N2O4/c1-16-13-23(21(26)28-22(3,4)5)14-17(2)24(16)15-19-9-7-18(8-10-19)11-12-20(25)27-6/h7-12,16-17H,13-15H2,1-6H3/b12-11+/t16-,17+
InChIKeyFQHLVWRYCTZJIQ-PPVVZDBHSA-N
XLogP3.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
tert-butyl (3S,5R)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134413669
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate
CID 177333627
tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 118367412
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
CID 129121262
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908606
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175435556

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate (CID 118367517) is tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate is COC(=O)/C=C/c1ccc(CN2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1.
What is the InChIKey of tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is FQHLVWRYCTZJIQ-PPVVZDBHSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-16-13-23(21(26)28-22(3,4)5)14-17(2)24(16)15-19-9-7-18(8-10-19)11-12-20(25)27-6/h7-12,16-17H,13-15H2,1-6H3/b12-11+/t16-,17+.
What are the key properties of tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 118367517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).