(3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid

C17H30N2O4 — CID 158290896

IUPAC(3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid
SMILESCCOCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2C)C1
InChIInChI=1S/C17H30N2O4/c1-3-22-7-8-23-14-5-4-6-19(11-14)16-10-13(17(20)21)9-15(18)12(16)2/h10,12,14-16H,3-9,11,18H2,1-2H3,(H,20,21)/t12-,14+,15+,16-/m1/s1
InChIKeySVMDUYVFLNDNGC-SYAUCNOPSA-N
MW326.44 g/mol
LogP1.25
Rot. Bonds7

About (3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid

(3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid (PubChem CID 158290896) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid
PubChem CID158290896
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name(3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid
SMILESCCOCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2C)C1
InChIInChI=1S/C17H30N2O4/c1-3-22-7-8-23-14-5-4-6-19(11-14)16-10-13(17(20)21)9-15(18)12(16)2/h10,12,14-16H,3-9,11,18H2,1-2H3,(H,20,21)/t12-,14+,15+,16-/m1/s1
InChIKeySVMDUYVFLNDNGC-SYAUCNOPSA-N
XLogP1.25
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid
CID 158589316
(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 139368497
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate
CID 139379017
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid
CID 158080391
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72720641
(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 142300186
1-[3-(2-ethoxyethoxy)piperidin-1-yl]-3-phenylpropan-1-one
CID 46028730
ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 134335654
2-(3-propoxypiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 63075439
(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721651
2-(3-propoxypiperidin-1-yl)cyclobutane-1-carboxylic acid
CID 80996695
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
CID 139379005

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid (CID 158290896) is (3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid is CCOCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2C)C1.
What is the InChIKey of (3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid?
The InChIKey is SVMDUYVFLNDNGC-SYAUCNOPSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-3-22-7-8-23-14-5-4-6-19(11-14)16-10-13(17(20)21)9-15(18)12(16)2/h10,12,14-16H,3-9,11,18H2,1-2H3,(H,20,21)/t12-,14+,15+,16-/m1/s1.
What are the key properties of (3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid?
(3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid has a molecular weight of 326.44 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 158290896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).