ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate

C18H31N3O5 — CID 139379017

IUPACethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](N2CCC[C@H](OCCO)C2)[C@H](NC(C)=O)[C@@H](N)C1
InChIInChI=1S/C18H31N3O5/c1-3-25-18(24)13-9-15(19)17(20-12(2)23)16(10-13)21-6-4-5-14(11-21)26-8-7-22/h10,14-17,22H,3-9,11,19H2,1-2H3,(H,20,23)/t14-,15-,16+,17+/m0/s1
InChIKeyUKVZEFMZKQXMTP-MWDXBVQZSA-N
MW369.46 g/mol
LogP-0.45
Rot. Bonds7

About ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate (PubChem CID 139379017) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate
PubChem CID139379017
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Nameethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](N2CCC[C@H](OCCO)C2)[C@H](NC(C)=O)[C@@H](N)C1
InChIInChI=1S/C18H31N3O5/c1-3-25-18(24)13-9-15(19)17(20-12(2)23)16(10-13)21-6-4-5-14(11-21)26-8-7-22/h10,14-17,22H,3-9,11,19H2,1-2H3,(H,20,23)/t14-,15-,16+,17+/m0/s1
InChIKeyUKVZEFMZKQXMTP-MWDXBVQZSA-N
XLogP-0.45
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(ethoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylate
CID 139379005
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-[(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-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
(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
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
(3R,4R,5S)-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]-4-methylcyclohexene-1-carboxylic acid
CID 158290896

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate (CID 139379017) is ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](N2CCC[C@H](OCCO)C2)[C@H](NC(C)=O)[C@@H](N)C1.
What is the InChIKey of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate?
The InChIKey is UKVZEFMZKQXMTP-MWDXBVQZSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-3-25-18(24)13-9-15(19)17(20-12(2)23)16(10-13)21-6-4-5-14(11-21)26-8-7-22/h10,14-17,22H,3-9,11,19H2,1-2H3,(H,20,23)/t14-,15-,16+,17+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of -0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 139379017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).