(3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate

C18H19ClNO8- — CID 7049041

IUPAC(3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)[O-])NC(=O)C1=C[C@@H](Oc2ccc(Cl)cc2)[C@H](O)[C@H](O)C1
InChIInChI=1S/C18H20ClNO8/c1-27-18(26)12(8-15(22)23)20-17(25)9-6-13(21)16(24)14(7-9)28-11-4-2-10(19)3-5-11/h2-5,7,12-14,16,21,24H,6,8H2,1H3,(H,20,25)(H,22,23)/p-1/t12-,13-,14-,16-/m1/s1
InChIKeyRLHDLMHVUQRADU-IXYNUQLISA-M
MW412.80 g/mol
LogP-1.06
Rot. Bonds7

About (3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate

(3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate (PubChem CID 7049041) has the molecular formula C18H19ClNO8- and a molecular weight of 412.80 g/mol. Its IUPAC name is (3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate
PubChem CID7049041
Molecular FormulaC18H19ClNO8-
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Name(3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)[O-])NC(=O)C1=C[C@@H](Oc2ccc(Cl)cc2)[C@H](O)[C@H](O)C1
InChIInChI=1S/C18H20ClNO8/c1-27-18(26)12(8-15(22)23)20-17(25)9-6-13(21)16(24)14(7-9)28-11-4-2-10(19)3-5-11/h2-5,7,12-14,16,21,24H,6,8H2,1H3,(H,20,25)(H,22,23)/p-1/t12-,13-,14-,16-/m1/s1
InChIKeyRLHDLMHVUQRADU-IXYNUQLISA-M
XLogP-1.06
TPSA145.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate?
The IUPAC name of (3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate (CID 7049041) is (3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate.
What is the SMILES notation for (3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate?
The canonical SMILES for (3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate is COC(=O)[C@@H](CC(=O)[O-])NC(=O)C1=C[C@@H](Oc2ccc(Cl)cc2)[C@H](O)[C@H](O)C1.
What is the InChIKey of (3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate?
The InChIKey is RLHDLMHVUQRADU-IXYNUQLISA-M. The full InChI is InChI=1S/C18H20ClNO8/c1-27-18(26)12(8-15(22)23)20-17(25)9-6-13(21)16(24)14(7-9)28-11-4-2-10(19)3-5-11/h2-5,7,12-14,16,21,24H,6,8H2,1H3,(H,20,25)(H,22,23)/p-1/t12-,13-,14-,16-/m1/s1.
What are the key properties of (3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate?
(3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate has a molecular weight of 412.80 g/mol, XLogP of -1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate is sourced from PubChem (CID 7049041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).