5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

C16H19NO5 — CID 167730341

IUPAC5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CC2(CO)CC(C(=O)O)(C1)C2
InChIInChI=1S/C16H19NO5/c18-11-15-7-16(8-15,13(19)20)10-17(9-15)14(21)22-6-12-4-2-1-3-5-12/h1-5,18H,6-11H2,(H,19,20)
InChIKeyRMYYFCOTRMZTBB-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.48
Rot. Bonds4

About 5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid (PubChem CID 167730341) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
PubChem CID167730341
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CC2(CO)CC(C(=O)O)(C1)C2
InChIInChI=1S/C16H19NO5/c18-11-15-7-16(8-15,13(19)20)10-17(9-15)14(21)22-6-12-4-2-1-3-5-12/h1-5,18H,6-11H2,(H,19,20)
InChIKeyRMYYFCOTRMZTBB-UHFFFAOYSA-N
XLogP1.48
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
3-(9H-fluoren-9-ylmethoxycarbonyl)-5-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167722618
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 130138481
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
1-phenylmethoxycarbonyl-3-(prop-2-enylamino)azetidine-3-carboxylic acid
CID 132594126
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 146314138
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The IUPAC name of 5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid (CID 167730341) is 5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid.
What is the SMILES notation for 5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The canonical SMILES for 5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid is O=C(OCc1ccccc1)N1CC2(CO)CC(C(=O)O)(C1)C2.
What is the InChIKey of 5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
The InChIKey is RMYYFCOTRMZTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c18-11-15-7-16(8-15,13(19)20)10-17(9-15)14(21)22-6-12-4-2-1-3-5-12/h1-5,18H,6-11H2,(H,19,20).
What are the key properties of 5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid?
5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid is sourced from PubChem (CID 167730341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).