benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate

C26H30FN3O2 — CID 175748307

IUPACbenzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESCn1ccc2cc([C@@H]3C[C@H]3NCC3CCN(C(=O)OCc4ccccc4)C(F)C3)ccc21
InChIInChI=1S/C26H30FN3O2/c1-29-11-10-21-14-20(7-8-24(21)29)22-15-23(22)28-16-19-9-12-30(25(27)13-19)26(31)32-17-18-5-3-2-4-6-18/h2-8,10-11,14,19,22-23,25,28H,9,12-13,15-17H2,1H3/t19?,22-,23+,25?/m0/s1
InChIKeyUFGVTDUCXZRNNT-TUFFRXEWSA-N
MW435.54 g/mol
LogP4.97
Rot. Bonds6

About benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate

benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 175748307) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
PubChem CID175748307
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Namebenzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESCn1ccc2cc([C@@H]3C[C@H]3NCC3CCN(C(=O)OCc4ccccc4)C(F)C3)ccc21
InChIInChI=1S/C26H30FN3O2/c1-29-11-10-21-14-20(7-8-24(21)29)22-15-23(22)28-16-19-9-12-30(25(27)13-19)26(31)32-17-18-5-3-2-4-6-18/h2-8,10-11,14,19,22-23,25,28H,9,12-13,15-17H2,1H3/t19?,22-,23+,25?/m0/s1
InChIKeyUFGVTDUCXZRNNT-TUFFRXEWSA-N
XLogP4.97
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 175748356
benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate
CID 175748336
1-O-benzyl 2-O-methyl (2R,3S)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]pyrrolidine-1,2-dicarboxylate
CID 162405567
benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 175748352
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
N-[4-[(1S,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclopropyl]phenyl]benzamide
CID 70810946
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 86672011
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566

Frequently Asked Questions

What is the IUPAC name of benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate (CID 175748307) is benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate is Cn1ccc2cc([C@@H]3C[C@H]3NCC3CCN(C(=O)OCc4ccccc4)C(F)C3)ccc21.
What is the InChIKey of benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is UFGVTDUCXZRNNT-TUFFRXEWSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-29-11-10-21-14-20(7-8-24(21)29)22-15-23(22)28-16-19-9-12-30(25(27)13-19)26(31)32-17-18-5-3-2-4-6-18/h2-8,10-11,14,19,22-23,25,28H,9,12-13,15-17H2,1H3/t19?,22-,23+,25?/m0/s1.
What are the key properties of benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 435.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175748307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).