[(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate

C12H16FN3O3 — CID 175087061

IUPAC[(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate
SMILESNC(=O)O[C@H]1C[C@@H](CO)N(c2ccc(F)cc2N)C1
InChIInChI=1S/C12H16FN3O3/c13-7-1-2-11(10(14)3-7)16-5-9(19-12(15)18)4-8(16)6-17/h1-3,8-9,17H,4-6,14H2,(H2,15,18)/t8-,9-/m0/s1
InChIKeyALHBIXMWFZLQMU-IUCAKERBSA-N
MW269.28 g/mol
LogP0.44
Rot. Bonds3

About [(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate

[(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate (PubChem CID 175087061) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is [(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate
PubChem CID175087061
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name[(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate
SMILESNC(=O)O[C@H]1C[C@@H](CO)N(c2ccc(F)cc2N)C1
InChIInChI=1S/C12H16FN3O3/c13-7-1-2-11(10(14)3-7)16-5-9(19-12(15)18)4-8(16)6-17/h1-3,8-9,17H,4-6,14H2,(H2,15,18)/t8-,9-/m0/s1
InChIKeyALHBIXMWFZLQMU-IUCAKERBSA-N
XLogP0.44
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate?
The IUPAC name of [(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate (CID 175087061) is [(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate?
The canonical SMILES for [(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate is NC(=O)O[C@H]1C[C@@H](CO)N(c2ccc(F)cc2N)C1.
What is the InChIKey of [(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate?
The InChIKey is ALHBIXMWFZLQMU-IUCAKERBSA-N. The full InChI is InChI=1S/C12H16FN3O3/c13-7-1-2-11(10(14)3-7)16-5-9(19-12(15)18)4-8(16)6-17/h1-3,8-9,17H,4-6,14H2,(H2,15,18)/t8-,9-/m0/s1.
What are the key properties of [(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate?
[(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate has a molecular weight of 269.28 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-(2-amino-4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 175087061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).