1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C29H29ClN2O5 — CID 69316171

IUPAC1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1-c1cccc(Cl)c1)OCC12CCCC(CC1)N2C(=O)O
InChIInChI=1S/C29H29ClN2O5/c30-22-9-4-8-21(16-22)25-17-24(36-18-20-6-2-1-3-7-20)11-12-26(25)31-27(33)37-19-29-14-5-10-23(13-15-29)32(29)28(34)35/h1-4,6-9,11-12,16-17,23H,5,10,13-15,18-19H2,(H,31,33)(H,34,35)
InChIKeyNVVCDCDBPLGYIB-UHFFFAOYSA-N
MW521.01 g/mol
LogP7.20
Rot. Bonds7

About 1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 69316171) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID69316171
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1-c1cccc(Cl)c1)OCC12CCCC(CC1)N2C(=O)O
InChIInChI=1S/C29H29ClN2O5/c30-22-9-4-8-21(16-22)25-17-24(36-18-20-6-2-1-3-7-20)11-12-26(25)31-27(33)37-19-29-14-5-10-23(13-15-29)32(29)28(34)35/h1-4,6-9,11-12,16-17,23H,5,10,13-15,18-19H2,(H,31,33)(H,34,35)
InChIKeyNVVCDCDBPLGYIB-UHFFFAOYSA-N
XLogP7.20
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 69316171) is 1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(Nc1ccc(OCc2ccccc2)cc1-c1cccc(Cl)c1)OCC12CCCC(CC1)N2C(=O)O.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is NVVCDCDBPLGYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c30-22-9-4-8-21(16-22)25-17-24(36-18-20-6-2-1-3-7-20)11-12-26(25)31-27(33)37-19-29-14-5-10-23(13-15-29)32(29)28(34)35/h1-4,6-9,11-12,16-17,23H,5,10,13-15,18-19H2,(H,31,33)(H,34,35).
What are the key properties of 1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 521.01 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 69316171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).