methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate

C14H18FN3O3 — CID 70709930

IUPACmethyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccncc1
InChIInChI=1S/C14H18FN3O3/c1-21-14(20)17-8-12-7-11(15)9-18(12)13(19)6-10-2-4-16-5-3-10/h2-5,11-12H,6-9H2,1H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyNSSAEBIFQIHMBL-RYUDHWBXSA-N
MW295.31 g/mol
LogP0.92
Rot. Bonds4

About methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate

methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate (PubChem CID 70709930) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate
PubChem CID70709930
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Namemethyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccncc1
InChIInChI=1S/C14H18FN3O3/c1-21-14(20)17-8-12-7-11(15)9-18(12)13(19)6-10-2-4-16-5-3-10/h2-5,11-12H,6-9H2,1H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyNSSAEBIFQIHMBL-RYUDHWBXSA-N
XLogP0.92
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate (CID 70709930) is methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate is COC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccncc1.
What is the InChIKey of methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is NSSAEBIFQIHMBL-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-21-14(20)17-8-12-7-11(15)9-18(12)13(19)6-10-2-4-16-5-3-10/h2-5,11-12H,6-9H2,1H3,(H,17,20)/t11-,12-/m0/s1.
What are the key properties of methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate?
methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 295.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2S,4S)-4-fluoro-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 70709930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).