(3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid

C10H13NO6 — CID 10660920

IUPAC(3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid
SMILESC=C(O[C@@H]1C=C(C(=O)O)[C@@H](O)C[C@H]1N)C(=O)O
InChIInChI=1S/C10H13NO6/c1-4(9(13)14)17-8-2-5(10(15)16)7(12)3-6(8)11/h2,6-8,12H,1,3,11H2,(H,13,14)(H,15,16)/t6-,7+,8-/m1/s1
InChIKeyRHPLODWOFJZWEL-GJMOJQLCSA-N
MW243.21 g/mol
LogP-0.93
Rot. Bonds4

About (3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid

(3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid (PubChem CID 10660920) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is (3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid
PubChem CID10660920
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name(3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid
SMILESC=C(O[C@@H]1C=C(C(=O)O)[C@@H](O)C[C@H]1N)C(=O)O
InChIInChI=1S/C10H13NO6/c1-4(9(13)14)17-8-2-5(10(15)16)7(12)3-6(8)11/h2,6-8,12H,1,3,11H2,(H,13,14)(H,15,16)/t6-,7+,8-/m1/s1
InChIKeyRHPLODWOFJZWEL-GJMOJQLCSA-N
XLogP-0.93
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid
CID 10751803
(4R,6R)-6-hydroxy-4-methylcyclohexene-1-carboxylic acid
CID 45116545
(3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylic acid
CID 68821914
2-phenylmethoxyprop-2-enoic acid
CID 14954752
(2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid
CID 76763873
5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid
CID 130020941
(1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid
CID 101257668
4-[(1S,2S)-2-aminocyclopropyl]benzoic acid
CID 124506637
2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
CID 163001625
1-[4-[(1S,2R,3R,5R)-5-amino-2-hydroxy-3-phenoxycyclopentyl]piperazin-1-yl]ethanone;dihydrochloride
CID 171687457
4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride
CID 140688673
[(1R,3R,5R)-3-hydroxy-2-methylidene-5-prop-1-en-2-ylcyclohexyl] acetate
CID 11321770

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid (CID 10660920) is (3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid is C=C(O[C@@H]1C=C(C(=O)O)[C@@H](O)C[C@H]1N)C(=O)O.
What is the InChIKey of (3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid?
The InChIKey is RHPLODWOFJZWEL-GJMOJQLCSA-N. The full InChI is InChI=1S/C10H13NO6/c1-4(9(13)14)17-8-2-5(10(15)16)7(12)3-6(8)11/h2,6-8,12H,1,3,11H2,(H,13,14)(H,15,16)/t6-,7+,8-/m1/s1.
What are the key properties of (3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid?
(3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid has a molecular weight of 243.21 g/mol, XLogP of -0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-4-amino-3-(1-carboxyethenoxy)-6-hydroxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 10660920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).