benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate

C25H29FN2O3 — CID 175748336

IUPACbenzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CN[C@@H]2C[C@H]2c2ccc3c(c2)CCO3)CC1F
InChIInChI=1S/C25H29FN2O3/c26-24-12-18(8-10-28(24)25(29)31-16-17-4-2-1-3-5-17)15-27-22-14-21(22)19-6-7-23-20(13-19)9-11-30-23/h1-7,13,18,21-22,24,27H,8-12,14-16H2/t18?,21-,22+,24?/m0/s1
InChIKeyWJLMJKYNYPXKBJ-JSXGBRPTSA-N
MW424.52 g/mol
LogP4.41
Rot. Bonds6

About benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate

benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate (PubChem CID 175748336) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate
PubChem CID175748336
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Namebenzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CN[C@@H]2C[C@H]2c2ccc3c(c2)CCO3)CC1F
InChIInChI=1S/C25H29FN2O3/c26-24-12-18(8-10-28(24)25(29)31-16-17-4-2-1-3-5-17)15-27-22-14-21(22)19-6-7-23-20(13-19)9-11-30-23/h1-7,13,18,21-22,24,27H,8-12,14-16H2/t18?,21-,22+,24?/m0/s1
InChIKeyWJLMJKYNYPXKBJ-JSXGBRPTSA-N
XLogP4.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 175748356
benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 175748307
2-(3,4-dihydro-2H-chromen-6-yl)-N-[[4-fluoro-1-(1-phenylmethoxyethenyl)piperidin-4-yl]methyl]cyclopropan-1-amine
CID 137428309
2-phenyl-1-[5-[(1S,2R)-2-(piperidin-4-ylmethylamino)cyclopropyl]-2,3-dihydroindol-1-yl]ethanone
CID 138734679
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 10045267
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 175748352
benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 130453631
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 86672011
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate (CID 175748336) is benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CN[C@@H]2C[C@H]2c2ccc3c(c2)CCO3)CC1F.
What is the InChIKey of benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate?
The InChIKey is WJLMJKYNYPXKBJ-JSXGBRPTSA-N. The full InChI is InChI=1S/C25H29FN2O3/c26-24-12-18(8-10-28(24)25(29)31-16-17-4-2-1-3-5-17)15-27-22-14-21(22)19-6-7-23-20(13-19)9-11-30-23/h1-7,13,18,21-22,24,27H,8-12,14-16H2/t18?,21-,22+,24?/m0/s1.
What are the key properties of benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate?
benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 175748336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).