benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

C24H29NO5 — CID 71533866

IUPACbenzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCC[C@@H](O)[C@H]1C2OC2[C@H](COCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-2-9-20(26)21-23-22(30-23)19(16-28-14-17-10-5-3-6-11-17)25(21)24(27)29-15-18-12-7-4-8-13-18/h3-8,10-13,19-23,26H,2,9,14-16H2,1H3/t19-,20+,21-,22?,23?/m0/s1
InChIKeyPRNXGLZEVAAHLO-ZDRFSXSFSA-N
MW411.50 g/mol
LogP3.52
Rot. Bonds9

About benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 71533866) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID71533866
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namebenzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCC[C@@H](O)[C@H]1C2OC2[C@H](COCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-2-9-20(26)21-23-22(30-23)19(16-28-14-17-10-5-3-6-11-17)25(21)24(27)29-15-18-12-7-4-8-13-18/h3-8,10-13,19-23,26H,2,9,14-16H2,1H3/t19-,20+,21-,22?,23?/m0/s1
InChIKeyPRNXGLZEVAAHLO-ZDRFSXSFSA-N
XLogP3.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 71533866) is benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCC[C@@H](O)[C@H]1C2OC2[C@H](COCc2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PRNXGLZEVAAHLO-ZDRFSXSFSA-N. The full InChI is InChI=1S/C24H29NO5/c1-2-9-20(26)21-23-22(30-23)19(16-28-14-17-10-5-3-6-11-17)25(21)24(27)29-15-18-12-7-4-8-13-18/h3-8,10-13,19-23,26H,2,9,14-16H2,1H3/t19-,20+,21-,22?,23?/m0/s1.
What are the key properties of benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 71533866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).