cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one

C29H36N2O9 — CID 162263323

IUPACcis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one
SMILESCOc1ccc([C@@H]2CCC(=O)C2)cc1.COc1ccc([C@@H]2CC[C@](N)(C#N)C2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C13H16N2O.C12H14O2.C4H6O6/c1-16-12-4-2-10(3-5-12)11-6-7-13(15,8-11)9-14;1-14-12-6-3-9(4-7-12)10-2-5-11(13)8-10;5-1(3(7)8)2(6)4(9)10/h2-5,11H,6-8,15H2,1H3;3-4,6-7,10H,2,5,8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,13-;10-;1-,2-/m111/s1
InChIKeyCFXAYRSXAUDZFJ-IXKIAWCPSA-N
MW556.61 g/mol
LogP2.59
Rot. Bonds7

About cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one

cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one (PubChem CID 162263323) has the molecular formula C29H36N2O9 and a molecular weight of 556.61 g/mol. Its IUPAC name is cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one.

Molecular Properties

Compound Namecis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one
PubChem CID162263323
Molecular FormulaC29H36N2O9
Molecular Weight556.61 g/mol
Exact Mass556.24
IUPAC Namecis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one
SMILESCOc1ccc([C@@H]2CCC(=O)C2)cc1.COc1ccc([C@@H]2CC[C@](N)(C#N)C2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C13H16N2O.C12H14O2.C4H6O6/c1-16-12-4-2-10(3-5-12)11-6-7-13(15,8-11)9-14;1-14-12-6-3-9(4-7-12)10-2-5-11(13)8-10;5-1(3(7)8)2(6)4(9)10/h2-5,11H,6-8,15H2,1H3;3-4,6-7,10H,2,5,8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,13-;10-;1-,2-/m111/s1
InChIKeyCFXAYRSXAUDZFJ-IXKIAWCPSA-N
XLogP2.59
TPSA200.40 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one?
The IUPAC name of cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one (CID 162263323) is cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one.
What is the SMILES notation for cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one?
The canonical SMILES for cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one is COc1ccc([C@@H]2CCC(=O)C2)cc1.COc1ccc([C@@H]2CC[C@](N)(C#N)C2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one?
The InChIKey is CFXAYRSXAUDZFJ-IXKIAWCPSA-N. The full InChI is InChI=1S/C13H16N2O.C12H14O2.C4H6O6/c1-16-12-4-2-10(3-5-12)11-6-7-13(15,8-11)9-14;1-14-12-6-3-9(4-7-12)10-2-5-11(13)8-10;5-1(3(7)8)2(6)4(9)10/h2-5,11H,6-8,15H2,1H3;3-4,6-7,10H,2,5,8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,13-;10-;1-,2-/m111/s1.
What are the key properties of cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one?
cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one has a molecular weight of 556.61 g/mol, XLogP of 2.59, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-1-amino-3-(4-methoxyphenyl)cyclopentane-1-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid;(3R)-3-(4-methoxyphenyl)cyclopentan-1-one is sourced from PubChem (CID 162263323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).