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

C18H31N3O5 — CID 139368497

IUPAC(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid
SMILESCCOCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@@H]2NC(C)=O)C1
InChIInChI=1S/C18H31N3O5/c1-3-25-7-8-26-14-5-4-6-21(11-14)16-10-13(18(23)24)9-15(19)17(16)20-12(2)22/h10,14-17H,3-9,11,19H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-,16+,17-/m0/s1
InChIKeyRRHISDOSRKTPMV-NXOAAHMSSA-N
MW369.46 g/mol
LogP0.12
Rot. Bonds8

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

(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid (PubChem CID 139368497) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid
PubChem CID139368497
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid
SMILESCCOCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@@H]2NC(C)=O)C1
InChIInChI=1S/C18H31N3O5/c1-3-25-7-8-26-14-5-4-6-21(11-14)16-10-13(18(23)24)9-15(19)17(16)20-12(2)22/h10,14-17H,3-9,11,19H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-,16+,17-/m0/s1
InChIKeyRRHISDOSRKTPMV-NXOAAHMSSA-N
XLogP0.12
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid (CID 139368497) is (3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid is CCOCCO[C@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@@H]2NC(C)=O)C1.
What is the InChIKey of (3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The InChIKey is RRHISDOSRKTPMV-NXOAAHMSSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-3-25-7-8-26-14-5-4-6-21(11-14)16-10-13(18(23)24)9-15(19)17(16)20-12(2)22/h10,14-17H,3-9,11,19H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-,16+,17-/m0/s1.
What are the key properties of (3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid?
(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid has a molecular weight of 369.46 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 139368497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).