tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

C28H34BrClFN3O4 — CID 166345483

IUPACtert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(NCc2ccc(Br)cc2Oc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C28H34BrClFN3O4/c1-28(2,3)38-27(36)34-12-4-5-24(34)26(35)33-13-10-20(11-14-33)32-17-18-6-7-19(29)15-25(18)37-21-8-9-23(31)22(30)16-21/h6-9,15-16,20,24,32H,4-5,10-14,17H2,1-3H3/t24-/m0/s1
InChIKeyKDRLCPPQQFDGSW-DEOSSOPVSA-N
MW610.95 g/mol
LogP6.51
Rot. Bonds6

About tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 166345483) has the molecular formula C28H34BrClFN3O4 and a molecular weight of 610.95 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID166345483
Molecular FormulaC28H34BrClFN3O4
Molecular Weight610.95 g/mol
Exact Mass609.14
IUPAC Nametert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(NCc2ccc(Br)cc2Oc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C28H34BrClFN3O4/c1-28(2,3)38-27(36)34-12-4-5-24(34)26(35)33-13-10-20(11-14-33)32-17-18-6-7-19(29)15-25(18)37-21-8-9-23(31)22(30)16-21/h6-9,15-16,20,24,32H,4-5,10-14,17H2,1-3H3/t24-/m0/s1
InChIKeyKDRLCPPQQFDGSW-DEOSSOPVSA-N
XLogP6.51
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.95
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166345135
1-[4-[(4-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224288
tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate
CID 167946959
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 94014523
tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110625462
tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 35375714
N-[[4-bromo-2-(4-chloro-3-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 43282343
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate
CID 166348257
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 166345483) is tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(NCc2ccc(Br)cc2Oc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is KDRLCPPQQFDGSW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34BrClFN3O4/c1-28(2,3)38-27(36)34-12-4-5-24(34)26(35)33-13-10-20(11-14-33)32-17-18-6-7-19(29)15-25(18)37-21-8-9-23(31)22(30)16-21/h6-9,15-16,20,24,32H,4-5,10-14,17H2,1-3H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 610.95 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166345483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).