ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate

C19H33N3O4 — CID 139379005

IUPACethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
SMILESCCOC[C@H]1CCCN([C@@H]2C=C(C(=O)OCC)C[C@H](N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C19H33N3O4/c1-4-25-12-14-7-6-8-22(11-14)17-10-15(19(24)26-5-2)9-16(20)18(17)21-13(3)23/h10,14,16-18H,4-9,11-12,20H2,1-3H3,(H,21,23)/t14-,16-,17+,18+/m0/s1
InChIKeyWQLVWGJOKPEPDG-DZJNRPSUSA-N
MW367.49 g/mol
LogP0.83
Rot. Bonds7

About ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate (PubChem CID 139379005) has the molecular formula C19H33N3O4 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
PubChem CID139379005
Molecular FormulaC19H33N3O4
Molecular Weight367.49 g/mol
Exact Mass367.25
IUPAC Nameethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
SMILESCCOC[C@H]1CCCN([C@@H]2C=C(C(=O)OCC)C[C@H](N)[C@H]2NC(C)=O)C1
InChIInChI=1S/C19H33N3O4/c1-4-25-12-14-7-6-8-22(11-14)17-10-15(19(24)26-5-2)9-16(20)18(17)21-13(3)23/h10,14,16-18H,4-9,11-12,20H2,1-3H3,(H,21,23)/t14-,16-,17+,18+/m0/s1
InChIKeyWQLVWGJOKPEPDG-DZJNRPSUSA-N
XLogP0.83
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,2,2-trifluoroacetyl) (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
CID 175091572
(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 142300186
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate
CID 139379017
(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-[(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
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
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-(azonan-1-yl)cyclohexene-1-carboxylic acid
CID 506113
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate (CID 139379005) is ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate is CCOC[C@H]1CCCN([C@@H]2C=C(C(=O)OCC)C[C@H](N)[C@H]2NC(C)=O)C1.
What is the InChIKey of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate?
The InChIKey is WQLVWGJOKPEPDG-DZJNRPSUSA-N. The full InChI is InChI=1S/C19H33N3O4/c1-4-25-12-14-7-6-8-22(11-14)17-10-15(19(24)26-5-2)9-16(20)18(17)21-13(3)23/h10,14,16-18H,4-9,11-12,20H2,1-3H3,(H,21,23)/t14-,16-,17+,18+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 139379005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).