(1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol

C30H37NO5 — CID 11409253

IUPAC(1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol
SMILESCOc1ccc(COCCC[C@@H](O)[C@H]2NC[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C30H37NO5/c1-33-26-16-14-25(15-17-26)20-34-18-8-13-27(32)29-30(36-22-24-11-6-3-7-12-24)28(19-31-29)35-21-23-9-4-2-5-10-23/h2-7,9-12,14-17,27-32H,8,13,18-22H2,1H3/t27-,28-,29-,30-/m1/s1
InChIKeyKUWVYKUGNKIHLC-SKKKGAJSSA-N
MW491.63 g/mol
LogP4.50
Rot. Bonds14

About (1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol

(1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol (PubChem CID 11409253) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is (1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol
PubChem CID11409253
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name(1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol
SMILESCOc1ccc(COCCC[C@@H](O)[C@H]2NC[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C30H37NO5/c1-33-26-16-14-25(15-17-26)20-34-18-8-13-27(32)29-30(36-22-24-11-6-3-7-12-24)28(19-31-29)35-21-23-9-4-2-5-10-23/h2-7,9-12,14-17,27-32H,8,13,18-22H2,1H3/t27-,28-,29-,30-/m1/s1
InChIKeyKUWVYKUGNKIHLC-SKKKGAJSSA-N
XLogP4.50
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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(2S,3R,4R)-N-(4-methoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine-2-carboxamide
CID 122227089
(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
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1-[(2S,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol?
The IUPAC name of (1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol (CID 11409253) is (1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol.
What is the SMILES notation for (1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol?
The canonical SMILES for (1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol is COc1ccc(COCCC[C@@H](O)[C@H]2NC[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol?
The InChIKey is KUWVYKUGNKIHLC-SKKKGAJSSA-N. The full InChI is InChI=1S/C30H37NO5/c1-33-26-16-14-25(15-17-26)20-34-18-8-13-27(32)29-30(36-22-24-11-6-3-7-12-24)28(19-31-29)35-21-23-9-4-2-5-10-23/h2-7,9-12,14-17,27-32H,8,13,18-22H2,1H3/t27-,28-,29-,30-/m1/s1.
What are the key properties of (1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol?
(1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol has a molecular weight of 491.63 g/mol, XLogP of 4.50, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,3S,4R)-3,4-bis(phenylmethoxy)pyrrolidin-2-yl]-4-[(4-methoxyphenyl)methoxy]butan-1-ol is sourced from PubChem (CID 11409253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).