methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C14H23FN2O5 — CID 86617964

IUPACmethyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C14H23FN2O5/c1-14(2,3)22-13(20)16-10(7-11(18)21-4)12(19)17-6-5-9(15)8-17/h9-10H,5-8H2,1-4H3,(H,16,20)/t9-,10-/m0/s1
InChIKeyBYISZGGZGUHYLV-UWVGGRQHSA-N
MW318.35 g/mol
LogP1.01
Rot. Bonds4

About methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 86617964) has the molecular formula C14H23FN2O5 and a molecular weight of 318.35 g/mol. Its IUPAC name is methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID86617964
Molecular FormulaC14H23FN2O5
Molecular Weight318.35 g/mol
Exact Mass318.16
IUPAC Namemethyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C14H23FN2O5/c1-14(2,3)22-13(20)16-10(7-11(18)21-4)12(19)17-6-5-9(15)8-17/h9-10H,5-8H2,1-4H3,(H,16,20)/t9-,10-/m0/s1
InChIKeyBYISZGGZGUHYLV-UWVGGRQHSA-N
XLogP1.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

Tert-butyl 2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 4935497
Tert-butyl 3-{[(tert-butoxy)carbonyl]amino}-3-[(1-carbamoylethyl)carbamoyl]propanoate
CID 652835
Tert-butyl 3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carboxylate
CID 3161315
Tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153
(2S)-2-(4-methoxycarbonyl-2-oxo-1-pyrrolidinyl)butanamide
CID 44367383
tert-butyl (3S)-4-amino-3-[(tert-butoxycarbonyl)amino]-4-oxobutanoate
CID 86688753
Methyl 3-acetamido-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanoate
CID 126832114
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate
CID 66969938
(3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 68431805
tert-butyl N-[1-(3-fluoropyrrolidin-1-yl)-1-oxobutan-2-yl]carbamate
CID 69243684
methyl 4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 175252298
(3s,4r)-3-t-Butoxycarbonylamino-4-methoxycarbonylpyrrolidin-2-one
CID 102348552

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 86617964) is methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is BYISZGGZGUHYLV-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H23FN2O5/c1-14(2,3)22-13(20)16-10(7-11(18)21-4)12(19)17-6-5-9(15)8-17/h9-10H,5-8H2,1-4H3,(H,16,20)/t9-,10-/m0/s1.
What are the key properties of methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 318.35 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 86617964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).