tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate

C12H20FNO3 — CID 87401436

IUPACtert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)F)C1CCCC1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-9(10(13)15)8-6-4-5-7-8/h8-9H,4-7H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyPUJLRWMYMOALQA-VIFPVBQESA-N
MW245.29 g/mol
LogP2.57
Rot. Bonds3

About tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate (PubChem CID 87401436) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
PubChem CID87401436
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)F)C1CCCC1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-9(10(13)15)8-6-4-5-7-8/h8-9H,4-7H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyPUJLRWMYMOALQA-VIFPVBQESA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 62666468
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
tert-butyl N-[1-cyclohexyl-2-(methylamino)prop-2-enyl]carbamate
CID 142933904
chloromethyl 2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 165440604
tert-butyl N-[1-cyclobutyl-2-(2-methylhydrazinyl)-2-oxoethyl]carbamate
CID 116849479
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
tert-butyl N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]carbamate
CID 67772156
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl N-[(1S)-1-cyclopropyl-2-(dimethylamino)-2-oxoethyl]carbamate
CID 86678914
(2R,3R)-3-cyclopentyl-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71073451

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate (CID 87401436) is tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)F)C1CCCC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate?
The InChIKey is PUJLRWMYMOALQA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-9(10(13)15)8-6-4-5-7-8/h8-9H,4-7H2,1-3H3,(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate has a molecular weight of 245.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate is sourced from PubChem (CID 87401436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).