methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride

C12H22ClFN2O4 — CID 138040332

IUPACmethyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@]1(F)CNC[C@H]1CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H21FN2O4.ClH/c1-11(2,3)19-10(17)15-6-8-5-14-7-12(8,13)9(16)18-4;/h8,14H,5-7H2,1-4H3,(H,15,17);1H/t8-,12+;/m0./s1
InChIKeyWGAXANDWJJTINM-JIHQIIETSA-N
MW312.77 g/mol
LogP1.03
Rot. Bonds3

About methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride

methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 138040332) has the molecular formula C12H22ClFN2O4 and a molecular weight of 312.77 g/mol. Its IUPAC name is methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride
PubChem CID138040332
Molecular FormulaC12H22ClFN2O4
Molecular Weight312.77 g/mol
Exact Mass312.13
IUPAC Namemethyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@]1(F)CNC[C@H]1CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H21FN2O4.ClH/c1-11(2,3)19-10(17)15-6-8-5-14-7-12(8,13)9(16)18-4;/h8,14H,5-7H2,1-4H3,(H,15,17);1H/t8-,12+;/m0./s1
InChIKeyWGAXANDWJJTINM-JIHQIIETSA-N
XLogP1.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate
CID 167715942
tert-butyl N-[(3-fluoroazetidin-3-yl)methyl]carbamate;hydrochloride
CID 118998436
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066979
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[2-(hydroxymethyl)spiro[2.2]pentan-5-yl]methyl]carbamate
CID 170911752
tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate
CID 124523315
tert-butyl N-(4-azaspiro[2.4]heptan-7-ylmethyl)carbamate
CID 105484052
tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate
CID 130800949
tert-butyl N-[(3R,4S)-4-ethyl-3-methylpyrrolidin-3-yl]carbamate
CID 68861367
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride (CID 138040332) is methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride is COC(=O)[C@@]1(F)CNC[C@H]1CNC(=O)OC(C)(C)C.Cl.
What is the InChIKey of methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is WGAXANDWJJTINM-JIHQIIETSA-N. The full InChI is InChI=1S/C12H21FN2O4.ClH/c1-11(2,3)19-10(17)15-6-8-5-14-7-12(8,13)9(16)18-4;/h8,14H,5-7H2,1-4H3,(H,15,17);1H/t8-,12+;/m0./s1.
What are the key properties of methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride?
methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 312.77 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 138040332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).