tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate

C16H22FN3O3 — CID 174442889

IUPACtert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C2=C(F)C=CC(=C=O)C2N)C1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)19-11-6-7-20(8-11)14-12(17)5-4-10(9-21)13(14)18/h4-5,11,13H,6-8,18H2,1-3H3,(H,19,22)/t11-,13?/m1/s1
InChIKeyKFMKFMOYXJWYJO-JTDNENJMSA-N
MW323.37 g/mol
LogP1.42
Rot. Bonds2

About tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate (PubChem CID 174442889) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate
PubChem CID174442889
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Nametert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C2=C(F)C=CC(=C=O)C2N)C1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)19-11-6-7-20(8-11)14-12(17)5-4-10(9-21)13(14)18/h4-5,11,13H,6-8,18H2,1-3H3,(H,19,22)/t11-,13?/m1/s1
InChIKeyKFMKFMOYXJWYJO-JTDNENJMSA-N
XLogP1.42
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate
CID 123416566
tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate
CID 130308313
tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate
CID 166965590
tert-butyl N-[(3S)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate
CID 174428805
tert-butyl N-[(2R)-1-[[(Z)-1-(cyclopropen-1-yl)-4-fluoro-2-methyl-3-methylidenepent-1-enyl]amino]propan-2-yl]carbamate
CID 168185684
tert-butyl 2-(aminomethyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
CID 67257201
tert-butyl N-[(1R)-1-cyclohexa-1,5-dien-1-yl-2-oxo-2-pyrrolidin-1-ylethyl]carbamate
CID 68030228
tert-butyl (3R)-3-[(6-amino-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate
CID 70819766
tert-butyl (3R)-3-[(6-acetamido-2-chlorocyclohexa-1,3-dien-1-yl)amino]pyrrolidine-1-carboxylate
CID 70819809
tert-butyl N-[(3R)-1-(cyclohexa-2,4-dien-1-ylmethyl)pyrrolidin-3-yl]carbamate
CID 70852674
tert-butyl N-[2-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]ethyl]carbamate
CID 70920212
tert-butyl N-[1-(8,9-diethyl-6H-quinolizin-2-yl)pyrrolidin-3-yl]carbamate
CID 88252848

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate (CID 174442889) is tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C2=C(F)C=CC(=C=O)C2N)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is KFMKFMOYXJWYJO-JTDNENJMSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-16(2,3)23-15(22)19-11-6-7-20(8-11)14-12(17)5-4-10(9-21)13(14)18/h4-5,11,13H,6-8,18H2,1-3H3,(H,19,22)/t11-,13?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 323.37 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 174442889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).