bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate

C34H46N4O8 — CID 135283675

IUPACbis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate
SMILESCO[C@H]1CN(C(=O)OC(=O)CCC(=O)OC(=O)N2CC[C@@H](N[C@H](C)c3ccccc3)[C@@H](OC)C2)CC[C@H]1N[C@H](C)c1ccccc1
InChIInChI=1S/C34H46N4O8/c1-23(25-11-7-5-8-12-25)35-27-17-19-37(21-29(27)43-3)33(41)45-31(39)15-16-32(40)46-34(42)38-20-18-28(30(22-38)44-4)36-24(2)26-13-9-6-10-14-26/h5-14,23-24,27-30,35-36H,15-22H2,1-4H3/t23-,24-,27-,28-,29+,30+/m1/s1
InChIKeyLNFNXCAXSNAHLL-ZQBHYASFSA-N
MW638.76 g/mol
LogP3.97
Rot. Bonds11

About bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate

bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate (PubChem CID 135283675) has the molecular formula C34H46N4O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate.

Molecular Properties

Compound Namebis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate
PubChem CID135283675
Molecular FormulaC34H46N4O8
Molecular Weight638.76 g/mol
Exact Mass638.33
IUPAC Namebis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate
SMILESCO[C@H]1CN(C(=O)OC(=O)CCC(=O)OC(=O)N2CC[C@@H](N[C@H](C)c3ccccc3)[C@@H](OC)C2)CC[C@H]1N[C@H](C)c1ccccc1
InChIInChI=1S/C34H46N4O8/c1-23(25-11-7-5-8-12-25)35-27-17-19-37(21-29(27)43-3)33(41)45-31(39)15-16-32(40)46-34(42)38-20-18-28(30(22-38)44-4)36-24(2)26-13-9-6-10-14-26/h5-14,23-24,27-30,35-36H,15-22H2,1-4H3/t23-,24-,27-,28-,29+,30+/m1/s1
InChIKeyLNFNXCAXSNAHLL-ZQBHYASFSA-N
XLogP3.97
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.76
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3R,4S)-3-methoxy-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 67914576
(3S,4R)-4-[(2-hydroxy-1-phenylethyl)amino]-3-methoxypiperidine-1-carboxylic acid
CID 22877802
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
4-oxo-4-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclopentyl]oxybutanoic acid
CID 11426718
3-(hydroxymethyl)-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylic acid
CID 170313821
(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 170313768
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
CID 118136318
tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 169265665
(3S,4S)-3-methoxy-N-[(1S)-1-phenylethyl]oxan-4-amine
CID 58035147
benzyl N-(1-carbamoyl-3-methoxypiperidin-4-yl)carbamate
CID 140558127
1-[4-(1-phenylethylamino)piperidin-1-yl]ethanone
CID 43222563
4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 152567393

Frequently Asked Questions

What is the IUPAC name of bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate?
The IUPAC name of bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate (CID 135283675) is bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate.
What is the SMILES notation for bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate?
The canonical SMILES for bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate is CO[C@H]1CN(C(=O)OC(=O)CCC(=O)OC(=O)N2CC[C@@H](N[C@H](C)c3ccccc3)[C@@H](OC)C2)CC[C@H]1N[C@H](C)c1ccccc1.
What is the InChIKey of bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate?
The InChIKey is LNFNXCAXSNAHLL-ZQBHYASFSA-N. The full InChI is InChI=1S/C34H46N4O8/c1-23(25-11-7-5-8-12-25)35-27-17-19-37(21-29(27)43-3)33(41)45-31(39)15-16-32(40)46-34(42)38-20-18-28(30(22-38)44-4)36-24(2)26-13-9-6-10-14-26/h5-14,23-24,27-30,35-36H,15-22H2,1-4H3/t23-,24-,27-,28-,29+,30+/m1/s1.
What are the key properties of bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate?
bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate has a molecular weight of 638.76 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3S,4R)-3-methoxy-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carbonyl] butanedioate is sourced from PubChem (CID 135283675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).