methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate

C18H19FN2O4 — CID 70750338

IUPACmethyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C18H19FN2O4/c1-24-18(23)20-10-15-9-14(19)11-21(15)17(22)13-6-7-25-16-5-3-2-4-12(16)8-13/h2-8,14-15H,9-11H2,1H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyKZJPCHMKAQXEQU-GJZGRUSLSA-N
MW346.36 g/mol
LogP2.27
Rot. Bonds3

About methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate

methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate (PubChem CID 70750338) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate
PubChem CID70750338
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Namemethyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C18H19FN2O4/c1-24-18(23)20-10-15-9-14(19)11-21(15)17(22)13-6-7-25-16-5-3-2-4-12(16)8-13/h2-8,14-15H,9-11H2,1H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyKZJPCHMKAQXEQU-GJZGRUSLSA-N
XLogP2.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[[(2S,4S)-4-fluoro-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-2-yl]methyl]carbamate
CID 70754809
propan-2-yl N-[[(2S,4S)-4-fluoro-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl]methyl]carbamate
CID 70708276
N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-1-benzoxepine-4-carboxamide
CID 131914780
3-[[(2S,4S)-4-fluoro-1-(2-methylsulfanylacetyl)pyrrolidin-2-yl]methyl]-1-methyl-1-phenylurea
CID 70758132
2-methoxyethyl N-[[(2S,4S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate
CID 70711917
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 128988349
tert-butyl N-[(1,4-dibenzoylpiperazin-2-yl)methyl]carbamate
CID 140891865
tert-butyl (2S,4S)-2-[[(6-chloropyridazin-3-yl)amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 155305608
tert-butyl (2R,5R)-5-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 134827916
tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate
CID 126627836
tert-butyl N-[[5-fluoro-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methyl]carbamate
CID 139448394

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate (CID 70750338) is methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate is COC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)C1=Cc2ccccc2OC=C1.
What is the InChIKey of methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate?
The InChIKey is KZJPCHMKAQXEQU-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-24-18(23)20-10-15-9-14(19)11-21(15)17(22)13-6-7-25-16-5-3-2-4-12(16)8-13/h2-8,14-15H,9-11H2,1H3,(H,20,23)/t14-,15-/m0/s1.
What are the key properties of methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate?
methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate has a molecular weight of 346.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 70750338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).