[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate

C32H33NO6 — CID 177277848

IUPAC[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
SMILESCC(=O)OC1C2=C(C)C3(CC3)C(C)(O)C(=O)C2=CC1(C)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H33NO6/c1-18-26-24(27(35)31(4,37)32(18)13-14-32)15-30(3,28(26)39-19(2)34)17-33-29(36)38-16-25-22-11-7-5-9-20(22)21-10-6-8-12-23(21)25/h5-12,15,25,28,37H,13-14,16-17H2,1-4H3,(H,33,36)
InChIKeyFQMRAEUYXPCGGE-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.83
Rot. Bonds5

About [2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate

[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate (PubChem CID 177277848) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is [2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate.

Molecular Properties

Compound Name[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
PubChem CID177277848
Molecular FormulaC32H33NO6
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Name[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
SMILESCC(=O)OC1C2=C(C)C3(CC3)C(C)(O)C(=O)C2=CC1(C)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H33NO6/c1-18-26-24(27(35)31(4,37)32(18)13-14-32)15-30(3,28(26)39-19(2)34)17-33-29(36)38-16-25-22-11-7-5-9-20(22)21-10-6-8-12-23(21)25/h5-12,15,25,28,37H,13-14,16-17H2,1-4H3,(H,33,36)
InChIKeyFQMRAEUYXPCGGE-UHFFFAOYSA-N
XLogP4.83
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate with MolForge

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Related Compounds

[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate
CID 15507889
9H-fluoren-9-ylmethyl N-[(1-hydroxy-2-methylcyclopentyl)methyl]carbamate
CID 130649597
9H-fluoren-9-ylmethyl N-[(4-ethyl-1-hydroxycyclohexyl)methyl]carbamate
CID 65121619
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
9H-fluoren-9-ylmethyl N-[(1-carbonochloridoylcyclohexyl)methyl]carbamate
CID 118380482
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,2-dimethyloxane-4-carboxylic acid
CID 165479015
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638
9H-fluoren-9-ylmethyl N-(dimethoxyphosphorylmethyl)carbamate
CID 15339929
9H-fluoren-9-ylmethyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate
CID 102476302
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid
CID 163894219
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770

Frequently Asked Questions

What is the IUPAC name of [2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
The IUPAC name of [2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate (CID 177277848) is [2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate.
What is the SMILES notation for [2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
The canonical SMILES for [2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate is CC(=O)OC1C2=C(C)C3(CC3)C(C)(O)C(=O)C2=CC1(C)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
The InChIKey is FQMRAEUYXPCGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO6/c1-18-26-24(27(35)31(4,37)32(18)13-14-32)15-30(3,28(26)39-19(2)34)17-33-29(36)38-16-25-22-11-7-5-9-20(22)21-10-6-8-12-23(21)25/h5-12,15,25,28,37H,13-14,16-17H2,1-4H3,(H,33,36).
What are the key properties of [2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate?
[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate has a molecular weight of 527.62 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-hydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] acetate is sourced from PubChem (CID 177277848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).