[(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate

C9H16FNO4 — CID 173052707

IUPAC[(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=O)NC[C@H](C)F
InChIInChI=1S/C9H16FNO4/c1-6(2)8(12)14-5-15-9(13)11-4-7(3)10/h6-7H,4-5H2,1-3H3,(H,11,13)/t7-/m0/s1
InChIKeyJYWNZEPTOJWERB-ZETCQYMHSA-N
MW221.23 g/mol
LogP1.23
Rot. Bonds5

About [(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate

[(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate (PubChem CID 173052707) has the molecular formula C9H16FNO4 and a molecular weight of 221.23 g/mol. Its IUPAC name is [(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate
PubChem CID173052707
Molecular FormulaC9H16FNO4
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name[(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=O)NC[C@H](C)F
InChIInChI=1S/C9H16FNO4/c1-6(2)8(12)14-5-15-9(13)11-4-7(3)10/h6-7H,4-5H2,1-3H3,(H,11,13)/t7-/m0/s1
InChIKeyJYWNZEPTOJWERB-ZETCQYMHSA-N
XLogP1.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropanoyloxymethoxycarbonylamino)propane-1-sulfinic acid
CID 87762387
[(2S)-2-aminopropanoyl]oxymethyl 2-methylpropanoate
CID 155408739
(2-methylpropanoyloxymethoxycarbonylamino)methyl 5-methylhexanoate
CID 167436986
2-methylpropanoyloxymethyl 2-amino-3-methylbutanoate
CID 156731483
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
2,2-difluoroethyl 2-methylpropanoate
CID 87205519
2-methylpropanoyloxymethoxyphosphanyloxymethyl 2-methylpropanoate
CID 141382617
2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoic acid
CID 66165028
propyl N-(2-methylpropyl)carbamate
CID 91192078
2-methylpropyl N-(2-hydroxypropyl)carbamate
CID 43427881
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
[(2R)-2-fluoro-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propyl]phosphonous acid
CID 91366533

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate?
The IUPAC name of [(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate (CID 173052707) is [(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate.
What is the SMILES notation for [(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate?
The canonical SMILES for [(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate is CC(C)C(=O)OCOC(=O)NC[C@H](C)F.
What is the InChIKey of [(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate?
The InChIKey is JYWNZEPTOJWERB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16FNO4/c1-6(2)8(12)14-5-15-9(13)11-4-7(3)10/h6-7H,4-5H2,1-3H3,(H,11,13)/t7-/m0/s1.
What are the key properties of [(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate?
[(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate has a molecular weight of 221.23 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-fluoropropyl]carbamoyloxymethyl 2-methylpropanoate is sourced from PubChem (CID 173052707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).