2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine

C23H35NO7 — CID 68946218

IUPAC2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine
SMILESCC(OCc1ccccc1)C1CCC([C@H]2CCCN2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H29NO.C4H6O6/c1-15(21-14-16-6-3-2-4-7-16)17-9-11-18(12-10-17)19-8-5-13-20-19;5-1(3(7)8)2(6)4(9)10/h2-4,6-7,15,17-20H,5,8-14H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t15?,17?,18?,19-;/m1./s1
InChIKeyISMQZSMRXRPESJ-WPABQNJSSA-N
MW437.53 g/mol
LogP2.03
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine

2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine (PubChem CID 68946218) has the molecular formula C23H35NO7 and a molecular weight of 437.53 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine
PubChem CID68946218
Molecular FormulaC23H35NO7
Molecular Weight437.53 g/mol
Exact Mass437.24
IUPAC Name2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine
SMILESCC(OCc1ccccc1)C1CCC([C@H]2CCCN2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H29NO.C4H6O6/c1-15(21-14-16-6-3-2-4-7-16)17-9-11-18(12-10-17)19-8-5-13-20-19;5-1(3(7)8)2(6)4(9)10/h2-4,6-7,15,17-20H,5,8-14H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t15?,17?,18?,19-;/m1./s1
InChIKeyISMQZSMRXRPESJ-WPABQNJSSA-N
XLogP2.03
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine (CID 68946218) is 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine is CC(OCc1ccccc1)C1CCC([C@H]2CCCN2)CC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine?
The InChIKey is ISMQZSMRXRPESJ-WPABQNJSSA-N. The full InChI is InChI=1S/C19H29NO.C4H6O6/c1-15(21-14-16-6-3-2-4-7-16)17-9-11-18(12-10-17)19-8-5-13-20-19;5-1(3(7)8)2(6)4(9)10/h2-4,6-7,15,17-20H,5,8-14H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t15?,17?,18?,19-;/m1./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine?
2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine has a molecular weight of 437.53 g/mol, XLogP of 2.03, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(1-phenylmethoxyethyl)cyclohexyl]pyrrolidine is sourced from PubChem (CID 68946218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).