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

C16H22FN3O3 — CID 174428805

IUPACtert-butyl N-[(3S)-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?/m0/s1
InChIKeyKFMKFMOYXJWYJO-AMGKYWFPSA-N
MW323.37 g/mol
LogP1.42
Rot. Bonds2

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

tert-butyl N-[(3S)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate (PubChem CID 174428805) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate
PubChem CID174428805
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Nametert-butyl N-[(3S)-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?/m0/s1
InChIKeyKFMKFMOYXJWYJO-AMGKYWFPSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate (CID 174428805) is tert-butyl N-[(3S)-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-[(3S)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-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-[(3S)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is KFMKFMOYXJWYJO-AMGKYWFPSA-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?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-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-[(3S)-1-[6-amino-2-fluoro-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 174428805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).