2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

C27H28N2O6 — CID 165448897

IUPAC2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESO=C(NC1(C(=O)N2CC3CC2C3C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28N2O6/c30-24(31)23-16-13-22(23)29(14-16)25(32)27(9-11-34-12-10-27)28-26(33)35-15-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,16,21-23H,9-15H2,(H,28,33)(H,30,31)
InChIKeyNDYSMGDMTLAVCO-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.01
Rot. Bonds5

About 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid (PubChem CID 165448897) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
PubChem CID165448897
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESO=C(NC1(C(=O)N2CC3CC2C3C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28N2O6/c30-24(31)23-16-13-22(23)29(14-16)25(32)27(9-11-34-12-10-27)28-26(33)35-15-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,16,21-23H,9-15H2,(H,28,33)(H,30,31)
InChIKeyNDYSMGDMTLAVCO-UHFFFAOYSA-N
XLogP3.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid with MolForge

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Related Compounds

3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 165478140
(2R,4R)-1-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropanecarbonyl]-2-methylpiperidine-4-carboxylic acid
CID 165447074
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178192303
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 178195794
cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178190848
2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 165488157
3-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]azetidin-3-yl]propanoic acid
CID 165499462
8-(9H-fluoren-9-ylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 1268221
9H-fluoren-9-ylmethyl N-[3-(hydroxymethyl)oxolan-3-yl]carbamate
CID 130950344
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluorocyclopentane-1-carboxylic acid
CID 171397176
1-(4-chlorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylic acid
CID 22145281

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid (CID 165448897) is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid.
What is the SMILES notation for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The canonical SMILES for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid is O=C(NC1(C(=O)N2CC3CC2C3C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The InChIKey is NDYSMGDMTLAVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c30-24(31)23-16-13-22(23)29(14-16)25(32)27(9-11-34-12-10-27)28-26(33)35-15-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,16,21-23H,9-15H2,(H,28,33)(H,30,31).
What are the key properties of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid has a molecular weight of 476.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid is sourced from PubChem (CID 165448897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).