tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate

C13H21FN4O2 — CID 172635123

IUPACtert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate
SMILESCn1ccnc1N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](F)C1
InChIInChI=1S/C13H21FN4O2/c1-13(2,3)20-12(19)16-10-8-18(7-9(10)14)11-15-5-6-17(11)4/h5-6,9-10H,7-8H2,1-4H3,(H,16,19)/t9-,10-/m0/s1
InChIKeyROIOTFNYNPQHNF-UWVGGRQHSA-N
MW284.34 g/mol
LogP1.47
Rot. Bonds2

About tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate (PubChem CID 172635123) has the molecular formula C13H21FN4O2 and a molecular weight of 284.34 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate
PubChem CID172635123
Molecular FormulaC13H21FN4O2
Molecular Weight284.34 g/mol
Exact Mass284.16
IUPAC Nametert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate
SMILESCn1ccnc1N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](F)C1
InChIInChI=1S/C13H21FN4O2/c1-13(2,3)20-12(19)16-10-8-18(7-9(10)14)11-15-5-6-17(11)4/h5-6,9-10H,7-8H2,1-4H3,(H,16,19)/t9-,10-/m0/s1
InChIKeyROIOTFNYNPQHNF-UWVGGRQHSA-N
XLogP1.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate (CID 172635123) is tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate is Cn1ccnc1N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](F)C1.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is ROIOTFNYNPQHNF-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21FN4O2/c1-13(2,3)20-12(19)16-10-8-18(7-9(10)14)11-15-5-6-17(11)4/h5-6,9-10H,7-8H2,1-4H3,(H,16,19)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 284.34 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-fluoro-1-(1-methylimidazol-2-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 172635123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).