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

C19H33N3O4 — CID 142300186

IUPAC(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
SMILESCCCCOC[C@H]1CCCN(C2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C19H33N3O4/c1-3-4-8-26-12-14-6-5-7-22(11-14)17-10-15(19(24)25)9-16(20)18(17)21-13(2)23/h10,14,16-18H,3-9,11-12,20H2,1-2H3,(H,21,23)(H,24,25)/t14-,16-,17?,18+/m0/s1
InChIKeyREHGGMLIHXVIEZ-SWNQOZETSA-N
MW367.49 g/mol
LogP1.13
Rot. Bonds8

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

(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid (PubChem CID 142300186) has the molecular formula C19H33N3O4 and a molecular weight of 367.49 g/mol. Its IUPAC name is (4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
PubChem CID142300186
Molecular FormulaC19H33N3O4
Molecular Weight367.49 g/mol
Exact Mass367.25
IUPAC Name(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
SMILESCCCCOC[C@H]1CCCN(C2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C19H33N3O4/c1-3-4-8-26-12-14-6-5-7-22(11-14)17-10-15(19(24)25)9-16(20)18(17)21-13(2)23/h10,14,16-18H,3-9,11-12,20H2,1-2H3,(H,21,23)(H,24,25)/t14-,16-,17?,18+/m0/s1
InChIKeyREHGGMLIHXVIEZ-SWNQOZETSA-N
XLogP1.13
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
CID 139379005
(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 139368497
(2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
CID 175091572
(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721651
(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-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721959
(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
4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
CID 22209881
(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-[2-(ethoxycarbonylamino)ethoxy]piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3S)-3-[2-(ethoxycarbonylamino)ethoxy]piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid
CID 160729281
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72720641
(3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid
CID 72720526

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid (CID 142300186) is (4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid is CCCCOC[C@H]1CCCN(C2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1.
What is the InChIKey of (4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid?
The InChIKey is REHGGMLIHXVIEZ-SWNQOZETSA-N. The full InChI is InChI=1S/C19H33N3O4/c1-3-4-8-26-12-14-6-5-7-22(11-14)17-10-15(19(24)25)9-16(20)18(17)21-13(2)23/h10,14,16-18H,3-9,11-12,20H2,1-2H3,(H,21,23)(H,24,25)/t14-,16-,17?,18+/m0/s1.
What are the key properties of (4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid?
(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid has a molecular weight of 367.49 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 142300186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).