[(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium

C21H33N2O4+ — CID 86307968

IUPAC[(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium
SMILESCCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1[NH2+][C@@H](C)c1ccccc1
InChIInChI=1S/C21H32N2O4/c1-6-26-19(24)17-12-13-23(20(25)27-21(3,4)5)14-18(17)22-15(2)16-10-8-7-9-11-16/h7-11,15,17-18,22H,6,12-14H2,1-5H3/p+1/t15-,17+,18+/m0/s1
InChIKeyMEQUVEFMYQSDPZ-CGTJXYLNSA-O
MW377.51 g/mol
LogP2.50
Rot. Bonds5

About [(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium

[(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium (PubChem CID 86307968) has the molecular formula C21H33N2O4+ and a molecular weight of 377.51 g/mol. Its IUPAC name is [(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium
PubChem CID86307968
Molecular FormulaC21H33N2O4+
Molecular Weight377.51 g/mol
Exact Mass377.24
IUPAC Name[(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium
SMILESCCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1[NH2+][C@@H](C)c1ccccc1
InChIInChI=1S/C21H32N2O4/c1-6-26-19(24)17-12-13-23(20(25)27-21(3,4)5)14-18(17)22-15(2)16-10-8-7-9-11-16/h7-11,15,17-18,22H,6,12-14H2,1-5H3/p+1/t15-,17+,18+/m0/s1
InChIKeyMEQUVEFMYQSDPZ-CGTJXYLNSA-O
XLogP2.50
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 3-O-ethyl 4-(1-phenylethylimino)piperidine-1,3-dicarboxylate
CID 91016359
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate
CID 170286654
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
CID 118136318
1-O-tert-butyl 4-O-ethyl 3-[(1S)-2-methylcyclopropyl]piperidine-1,4-dicarboxylate
CID 144700657
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium?
The IUPAC name of [(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium (CID 86307968) is [(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for [(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for [(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium is CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1[NH2+][C@@H](C)c1ccccc1.
What is the InChIKey of [(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium?
The InChIKey is MEQUVEFMYQSDPZ-CGTJXYLNSA-O. The full InChI is InChI=1S/C21H32N2O4/c1-6-26-19(24)17-12-13-23(20(25)27-21(3,4)5)14-18(17)22-15(2)16-10-8-7-9-11-16/h7-11,15,17-18,22H,6,12-14H2,1-5H3/p+1/t15-,17+,18+/m0/s1.
What are the key properties of [(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium?
[(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium has a molecular weight of 377.51 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 86307968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).