trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid

C9H13FO4 — CID 102458747

IUPACtrans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@]1(F)C(=O)O
InChIInChI=1S/C9H13FO4/c1-8(2,3)14-6(11)5-4-9(5,10)7(12)13/h5H,4H2,1-3H3,(H,12,13)/t5-,9+/m0/s1
InChIKeyZLAQMKAQDNIVMS-SSDLBLMSSA-N
MW204.20 g/mol
LogP1.14
Rot. Bonds2

About trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid (PubChem CID 102458747) has the molecular formula C9H13FO4 and a molecular weight of 204.20 g/mol. Its IUPAC name is trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
PubChem CID102458747
Molecular FormulaC9H13FO4
Molecular Weight204.20 g/mol
Exact Mass204.08
IUPAC Nametrans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@]1(F)C(=O)O
InChIInChI=1S/C9H13FO4/c1-8(2,3)14-6(11)5-4-9(5,10)7(12)13/h5H,4H2,1-3H3,(H,12,13)/t5-,9+/m0/s1
InChIKeyZLAQMKAQDNIVMS-SSDLBLMSSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 7003899
tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate
CID 59593712
ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
CID 23158970
6-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2.5]octane-6-carboxylic acid
CID 67007096
(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368152
tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate
CID 57058666
trans-(1S,3R)-1-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 69457377
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
tert-butyl spiro[4.5]decane-4-carboxylate
CID 66658048
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
tert-butyl cyclopropanecarboxylate
CID 157212632
2-(3,3-difluorocyclobutyl)-2-methylpropanoic acid
CID 118062279

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid (CID 102458747) is trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)[C@@H]1C[C@]1(F)C(=O)O.
What is the InChIKey of trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZLAQMKAQDNIVMS-SSDLBLMSSA-N. The full InChI is InChI=1S/C9H13FO4/c1-8(2,3)14-6(11)5-4-9(5,10)7(12)13/h5H,4H2,1-3H3,(H,12,13)/t5-,9+/m0/s1.
What are the key properties of trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 204.20 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 102458747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).