benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

C25H30N2O7 — CID 160894007

IUPACbenzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)C[C@@H]1O.O=C(OCc1ccccc1)N1CC2OC2C1
InChIInChI=1S/C13H17NO4.C12H13NO3/c1-17-12-8-14(7-11(12)15)13(16)18-9-10-5-3-2-4-6-10;14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9/h2-6,11-12,15H,7-9H2,1H3;1-5,10-11H,6-8H2/t11-,12?;/m0./s1
InChIKeySOQCLMSVWPTEJP-YLIVSKOQSA-N
MW470.52 g/mol
LogP2.42
Rot. Bonds5

About benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 160894007) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID160894007
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Namebenzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)C[C@@H]1O.O=C(OCc1ccccc1)N1CC2OC2C1
InChIInChI=1S/C13H17NO4.C12H13NO3/c1-17-12-8-14(7-11(12)15)13(16)18-9-10-5-3-2-4-6-10;14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9/h2-6,11-12,15H,7-9H2,1H3;1-5,10-11H,6-8H2/t11-,12?;/m0./s1
InChIKeySOQCLMSVWPTEJP-YLIVSKOQSA-N
XLogP2.42
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
CID 42639035
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 160894007) is benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is COC1CN(C(=O)OCc2ccccc2)C[C@@H]1O.O=C(OCc1ccccc1)N1CC2OC2C1.
What is the InChIKey of benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is SOQCLMSVWPTEJP-YLIVSKOQSA-N. The full InChI is InChI=1S/C13H17NO4.C12H13NO3/c1-17-12-8-14(7-11(12)15)13(16)18-9-10-5-3-2-4-6-10;14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9/h2-6,11-12,15H,7-9H2,1H3;1-5,10-11H,6-8H2/t11-,12?;/m0./s1.
What are the key properties of benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 160894007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).