benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate

C40H52N2O3 — CID 501048

IUPACbenzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate
SMILESO=C(OCc1ccccc1)[C@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C40H52N2O3/c43-39(45-31-33-16-7-2-8-17-33)38(35-21-11-4-12-22-35)42-29-36(37(30-42)34-19-9-3-10-20-34)28-41-26-24-40(44,25-27-41)23-13-18-32-14-5-1-6-15-32/h1-3,5-10,14-17,19-20,35-38,44H,4,11-13,18,21-31H2/t36-,37+,38-/m0/s1
InChIKeyMWARYVUQVJIHTP-VYSOZWTASA-N
MW608.87 g/mol
LogP7.24
Rot. Bonds12

About benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate

benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate (PubChem CID 501048) has the molecular formula C40H52N2O3 and a molecular weight of 608.87 g/mol. Its IUPAC name is benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate
PubChem CID501048
Molecular FormulaC40H52N2O3
Molecular Weight608.87 g/mol
Exact Mass608.40
IUPAC Namebenzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate
SMILESO=C(OCc1ccccc1)[C@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C40H52N2O3/c43-39(45-31-33-16-7-2-8-17-33)38(35-21-11-4-12-22-35)42-29-36(37(30-42)34-19-9-3-10-20-34)28-41-26-24-40(44,25-27-41)23-13-18-32-14-5-1-6-15-32/h1-3,5-10,14-17,19-20,35-38,44H,4,11-13,18,21-31H2/t36-,37+,38-/m0/s1
InChIKeyMWARYVUQVJIHTP-VYSOZWTASA-N
XLogP7.24
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate?
The IUPAC name of benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate (CID 501048) is benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate.
What is the SMILES notation for benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate?
The canonical SMILES for benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate is O=C(OCc1ccccc1)[C@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate?
The InChIKey is MWARYVUQVJIHTP-VYSOZWTASA-N. The full InChI is InChI=1S/C40H52N2O3/c43-39(45-31-33-16-7-2-8-17-33)38(35-21-11-4-12-22-35)42-29-36(37(30-42)34-19-9-3-10-20-34)28-41-26-24-40(44,25-27-41)23-13-18-32-14-5-1-6-15-32/h1-3,5-10,14-17,19-20,35-38,44H,4,11-13,18,21-31H2/t36-,37+,38-/m0/s1.
What are the key properties of benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate?
benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate has a molecular weight of 608.87 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetate is sourced from PubChem (CID 501048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).