[(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid

C12H14FNO4 — CID 151206278

IUPAC[(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid
SMILESCOCO[C@H]1c2c(F)cccc2C[C@H]1NC(=O)O
InChIInChI=1S/C12H14FNO4/c1-17-6-18-11-9(14-12(15)16)5-7-3-2-4-8(13)10(7)11/h2-4,9,11,14H,5-6H2,1H3,(H,15,16)/t9-,11-/m1/s1
InChIKeyNJIIPMWRYXBNKL-MWLCHTKSSA-N
MW255.24 g/mol
LogP1.68
Rot. Bonds4

About [(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid

[(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid (PubChem CID 151206278) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is [(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid
PubChem CID151206278
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name[(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid
SMILESCOCO[C@H]1c2c(F)cccc2C[C@H]1NC(=O)O
InChIInChI=1S/C12H14FNO4/c1-17-6-18-11-9(14-12(15)16)5-7-3-2-4-8(13)10(7)11/h2-4,9,11,14H,5-6H2,1H3,(H,15,16)/t9-,11-/m1/s1
InChIKeyNJIIPMWRYXBNKL-MWLCHTKSSA-N
XLogP1.68
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

rac-tert-butyl N-((1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamate
CID 165885854
N-[(1R,2R)-4-fluoro-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 134967761
2H-Indeno[2,1-d]oxazol-2-one, 3,3a,4,8b-tetrahydro-, cis-
CID 86752856
6,7-Difluoro-3,3a,4,8b-tetrahydroindeno[2,1-d]oxazol-2-one
CID 59401394
(5-fluoro-1-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamic acid
CID 68154063
(4-fluoro-1-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamic acid
CID 68650326
1,1-dimethylethyl (4-fluoro-1-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamate
CID 86607841
ethyl N-(5-fluoro-1-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamate
CID 123471771
[(1R,2S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 150234170
[(1S,2R)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 150234172
[(1R,2S)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 151206280
3,3a,4,8b-Tetrahydroindeno[2,1-d][1,3]oxazol-2-one
CID 19075613

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid?
The IUPAC name of [(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid (CID 151206278) is [(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid.
What is the SMILES notation for [(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid?
The canonical SMILES for [(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid is COCO[C@H]1c2c(F)cccc2C[C@H]1NC(=O)O.
What is the InChIKey of [(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid?
The InChIKey is NJIIPMWRYXBNKL-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-17-6-18-11-9(14-12(15)16)5-7-3-2-4-8(13)10(7)11/h2-4,9,11,14H,5-6H2,1H3,(H,15,16)/t9-,11-/m1/s1.
What are the key properties of [(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid?
[(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid has a molecular weight of 255.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-7-fluoro-1-(methoxymethoxy)-2,3-dihydro-1H-inden-2-yl]carbamic acid is sourced from PubChem (CID 151206278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).