tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate

C21H31FN2O2 — CID 21187676

IUPACtert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2CCC(c3ccccc3F)CC2)C1
InChIInChI=1S/C21H31FN2O2/c1-21(2,3)26-20(25)24-13-12-17(14-24)23-16-10-8-15(9-11-16)18-6-4-5-7-19(18)22/h4-7,15-17,23H,8-14H2,1-3H3
InChIKeyMAISTDFVRZDULR-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.45
Rot. Bonds3

About tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate (PubChem CID 21187676) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
PubChem CID21187676
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Nametert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2CCC(c3ccccc3F)CC2)C1
InChIInChI=1S/C21H31FN2O2/c1-21(2,3)26-20(25)24-13-12-17(14-24)23-16-10-8-15(9-11-16)18-6-4-5-7-19(18)22/h4-7,15-17,23H,8-14H2,1-3H3
InChIKeyMAISTDFVRZDULR-UHFFFAOYSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl (3R)-3-[[1-(furan-2-carbonyl)piperidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 96538034
tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
CID 86609366
tert-butyl 3-[(2-fluorophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629714
tert-butyl 3-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 81338126
tert-butyl 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 4-[6-[4-(2-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]piperazine-1-carboxylate
CID 57444915
tert-butyl (3R)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]piperidine-1-carboxylate
CID 94014313
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 4-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate (CID 21187676) is tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC2CCC(c3ccccc3F)CC2)C1.
What is the InChIKey of tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is MAISTDFVRZDULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-21(2,3)26-20(25)24-13-12-17(14-24)23-16-10-8-15(9-11-16)18-6-4-5-7-19(18)22/h4-7,15-17,23H,8-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 362.49 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 21187676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).