ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate

C19H28FN3O2 — CID 71921314

IUPACethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCC2CCN(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C19H28FN3O2/c1-2-25-19(24)22-11-8-17(9-12-22)21-13-15-7-10-23(14-15)18-5-3-16(20)4-6-18/h3-6,15,17,21H,2,7-14H2,1H3
InChIKeySXHQDRNNNIXKPA-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.86
Rot. Bonds5

About ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate

ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate (PubChem CID 71921314) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
PubChem CID71921314
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Nameethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCC2CCN(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C19H28FN3O2/c1-2-25-19(24)22-11-8-17(9-12-22)21-13-15-7-10-23(14-15)18-5-3-16(20)4-6-18/h3-6,15,17,21H,2,7-14H2,1H3
InChIKeySXHQDRNNNIXKPA-UHFFFAOYSA-N
XLogP2.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-amine
CID 125447400
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
1-(1-ethylpiperidin-4-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51093269
ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 87015684
1-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1,3-dicarboxamide
CID 56819732
3,3,3-trifluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 122132458
ethyl 4-[(4-fluorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945531
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 81483492
4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 52536649
(2R,6S)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 95161107
ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 108975803
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate (CID 71921314) is ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCC2CCN(c3ccc(F)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is SXHQDRNNNIXKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-2-25-19(24)22-11-8-17(9-12-22)21-13-15-7-10-23(14-15)18-5-3-16(20)4-6-18/h3-6,15,17,21H,2,7-14H2,1H3.
What are the key properties of ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71921314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).