benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate

C18H18FN3O3 — CID 58763334

IUPACbenzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc(F)n1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H18FN3O3/c19-15-9-4-10-16(20-15)21-17(23)14-8-5-11-22(14)18(24)25-12-13-6-2-1-3-7-13/h1-4,6-7,9-10,14H,5,8,11-12H2,(H,20,21,23)/t14-/m0/s1
InChIKeyWSPFJBJIFURCDB-AWEZNQCLSA-N
MW343.36 g/mol
LogP2.96
Rot. Bonds4

About benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58763334) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID58763334
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Namebenzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc(F)n1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H18FN3O3/c19-15-9-4-10-16(20-15)21-17(23)14-8-5-11-22(14)18(24)25-12-13-6-2-1-3-7-13/h1-4,6-7,9-10,14H,5,8,11-12H2,(H,20,21,23)/t14-/m0/s1
InChIKeyWSPFJBJIFURCDB-AWEZNQCLSA-N
XLogP2.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71450341
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]hexan-2-yl]carbamate
CID 71450342
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]hexan-2-yl]carbamate
CID 71453979
benzyl N-[(2S)-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71453980
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
CID 71459386
benzyl N-[2-oxo-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrimidin-4-yl]carbamate
CID 44144243
benzyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 15152219
benzyl N-[(5S)-5-amino-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate
CID 70073083
benzyl N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
CID 117888639
(S)-benzyl 2-oxo-5-(pyridin-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 659385
(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[(phenylmethoxyamino)methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 11495941
(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 135010007

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate (CID 58763334) is benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1cccc(F)n1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WSPFJBJIFURCDB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18FN3O3/c19-15-9-4-10-16(20-15)21-17(23)14-8-5-11-22(14)18(24)25-12-13-6-2-1-3-7-13/h1-4,6-7,9-10,14H,5,8,11-12H2,(H,20,21,23)/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(6-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58763334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).