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

C18H31N3O5 — CID 158589316

IUPAC(3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid
SMILESC[C@H]1[C@H](N2CCC[C@H](OCCOC(=O)N(C)C)C2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C18H31N3O5/c1-12-15(19)9-13(17(22)23)10-16(12)21-6-4-5-14(11-21)25-7-8-26-18(24)20(2)3/h10,12,14-16H,4-9,11,19H2,1-3H3,(H,22,23)/t12-,14+,15+,16-/m1/s1
InChIKeyOSEAPHBILHYQHH-SYAUCNOPSA-N
MW369.46 g/mol
LogP0.91
Rot. Bonds6

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

(3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid (PubChem CID 158589316) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid
PubChem CID158589316
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name(3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid
SMILESC[C@H]1[C@H](N2CCC[C@H](OCCOC(=O)N(C)C)C2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C18H31N3O5/c1-12-15(19)9-13(17(22)23)10-16(12)21-6-4-5-14(11-21)25-7-8-26-18(24)20(2)3/h10,12,14-16H,4-9,11,19H2,1-3H3,(H,22,23)/t12-,14+,15+,16-/m1/s1
InChIKeyOSEAPHBILHYQHH-SYAUCNOPSA-N
XLogP0.91
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid
CID 158290896
(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 139368497
(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
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-(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
2-(3-propoxypiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 63075439
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
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72722061
(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
(1-ethylpiperidin-3-yl) N,N-dimethylcarbamate
CID 45091641

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid (CID 158589316) is (3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid is C[C@H]1[C@H](N2CCC[C@H](OCCOC(=O)N(C)C)C2)C=C(C(=O)O)C[C@@H]1N.
What is the InChIKey of (3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid?
The InChIKey is OSEAPHBILHYQHH-SYAUCNOPSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-12-15(19)9-13(17(22)23)10-16(12)21-6-4-5-14(11-21)25-7-8-26-18(24)20(2)3/h10,12,14-16H,4-9,11,19H2,1-3H3,(H,22,23)/t12-,14+,15+,16-/m1/s1.
What are the key properties of (3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid?
(3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid has a molecular weight of 369.46 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-amino-3-[(3S)-3-[2-(dimethylcarbamoyloxy)ethoxy]piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 158589316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).