7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

C31H30N2O7 — CID 171951087

IUPAC7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC2COCC(C1)N2C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H30N2O7/c34-28(35)31(14-21-17-38-18-22(15-31)33(21)30(37)40-16-20-8-2-1-3-9-20)32-29(36)39-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-13,21-22,27H,14-19H2,(H,32,36)(H,34,35)
InChIKeyJKNWKDFVMKUUCL-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.55
Rot. Bonds6

About 7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 171951087) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is 7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID171951087
Molecular FormulaC31H30N2O7
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC2COCC(C1)N2C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H30N2O7/c34-28(35)31(14-21-17-38-18-22(15-31)33(21)30(37)40-16-20-8-2-1-3-9-20)32-29(36)39-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-13,21-22,27H,14-19H2,(H,32,36)(H,34,35)
InChIKeyJKNWKDFVMKUUCL-UHFFFAOYSA-N
XLogP4.55
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid with MolForge

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Related Compounds

9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936751
9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171951039
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953339
9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961407
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171951066
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 155896175

Frequently Asked Questions

What is the IUPAC name of 7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of 7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 171951087) is 7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for 7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for 7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is O=C(NC1(C(=O)O)CC2COCC(C1)N2C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is JKNWKDFVMKUUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O7/c34-28(35)31(14-21-17-38-18-22(15-31)33(21)30(37)40-16-20-8-2-1-3-9-20)32-29(36)39-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-13,21-22,27H,14-19H2,(H,32,36)(H,34,35).
What are the key properties of 7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 171951087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).