2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid

C29H31NO7 — CID 67578258

IUPAC2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid
SMILESCOc1cc(OC)cc(OCCCC(C)(C(=O)O)c2cccc3c2-c2ccccc2C3COC(N)=O)c1
InChIInChI=1S/C29H31NO7/c1-29(27(31)32,12-7-13-36-20-15-18(34-2)14-19(16-20)35-3)25-11-6-10-23-24(17-37-28(30)33)21-8-4-5-9-22(21)26(23)25/h4-6,8-11,14-16,24H,7,12-13,17H2,1-3H3,(H2,30,33)(H,31,32)
InChIKeyRIRMVRGGRBQWQJ-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.11
Rot. Bonds11

About 2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid

2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid (PubChem CID 67578258) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid
PubChem CID67578258
Molecular FormulaC29H31NO7
Molecular Weight505.57 g/mol
Exact Mass505.21
IUPAC Name2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid
SMILESCOc1cc(OC)cc(OCCCC(C)(C(=O)O)c2cccc3c2-c2ccccc2C3COC(N)=O)c1
InChIInChI=1S/C29H31NO7/c1-29(27(31)32,12-7-13-36-20-15-18(34-2)14-19(16-20)35-3)25-11-6-10-23-24(17-37-28(30)33)21-8-4-5-9-22(21)26(23)25/h4-6,8-11,14-16,24H,7,12-13,17H2,1-3H3,(H2,30,33)(H,31,32)
InChIKeyRIRMVRGGRBQWQJ-UHFFFAOYSA-N
XLogP5.11
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
5-amino-2-(3-methoxyphenyl)-2-methylpentanoic acid
CID 117049749
9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-phenylacetate
CID 141038963
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate
CID 71171472
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351
1,1-diphenylethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate
CID 91382042
9H-fluoren-9-ylmethyl (4-methoxyphenyl)methyl carbonate
CID 173166332
3-[5-(9H-fluoren-9-yl)pentoxy]benzoic acid
CID 10406961
4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid
CID 95565900
9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963497
2-[2-(3-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 39232932

Frequently Asked Questions

What is the IUPAC name of 2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid?
The IUPAC name of 2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid (CID 67578258) is 2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid.
What is the SMILES notation for 2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid?
The canonical SMILES for 2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid is COc1cc(OC)cc(OCCCC(C)(C(=O)O)c2cccc3c2-c2ccccc2C3COC(N)=O)c1.
What is the InChIKey of 2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid?
The InChIKey is RIRMVRGGRBQWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7/c1-29(27(31)32,12-7-13-36-20-15-18(34-2)14-19(16-20)35-3)25-11-6-10-23-24(17-37-28(30)33)21-8-4-5-9-22(21)26(23)25/h4-6,8-11,14-16,24H,7,12-13,17H2,1-3H3,(H2,30,33)(H,31,32).
What are the key properties of 2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid?
2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid has a molecular weight of 505.57 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(carbamoyloxymethyl)-9H-fluoren-4-yl]-5-(3,5-dimethoxyphenoxy)-2-methylpentanoic acid is sourced from PubChem (CID 67578258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).