tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate

C28H37BrFN3O4 — CID 118037188

IUPACtert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)[C@H]2[C@H](C(=O)NCc3ccc(Br)cc3F)[C@@H]3CC[C@H]2C32CC2)CC1
InChIInChI=1S/C28H37BrFN3O4/c1-27(2,3)37-26(36)33-12-8-18(9-13-33)32-25(35)23-20-7-6-19(28(20)10-11-28)22(23)24(34)31-15-16-4-5-17(29)14-21(16)30/h4-5,14,18-20,22-23H,6-13,15H2,1-3H3,(H,31,34)(H,32,35)/t19-,20+,22+,23+/m0/s1
InChIKeyMINOQFRAOBHAHB-KKSHJYNMSA-N
MW578.52 g/mol
LogP4.77
Rot. Bonds5

About tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 118037188) has the molecular formula C28H37BrFN3O4 and a molecular weight of 578.52 g/mol. Its IUPAC name is tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID118037188
Molecular FormulaC28H37BrFN3O4
Molecular Weight578.52 g/mol
Exact Mass577.20
IUPAC Nametert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)[C@H]2[C@H](C(=O)NCc3ccc(Br)cc3F)[C@@H]3CC[C@H]2C32CC2)CC1
InChIInChI=1S/C28H37BrFN3O4/c1-27(2,3)37-26(36)33-12-8-18(9-13-33)32-25(35)23-20-7-6-19(28(20)10-11-28)22(23)24(34)31-15-16-4-5-17(29)14-21(16)30/h4-5,14,18-20,22-23H,6-13,15H2,1-3H3,(H,31,34)(H,32,35)/t19-,20+,22+,23+/m0/s1
InChIKeyMINOQFRAOBHAHB-KKSHJYNMSA-N
XLogP4.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

(1S,2R,3R,4R)-2-N-[(4-bromo-2-fluorophenyl)methyl]-3-N-(3-fluoropiperidin-4-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 118036746
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate
CID 78889548
tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
CID 154997780
methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 67495261
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46444939
1-[4-[(4-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224288
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
CID 170995670
4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
CID 159627076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate (CID 118037188) is tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)[C@H]2[C@H](C(=O)NCc3ccc(Br)cc3F)[C@@H]3CC[C@H]2C32CC2)CC1.
What is the InChIKey of tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is MINOQFRAOBHAHB-KKSHJYNMSA-N. The full InChI is InChI=1S/C28H37BrFN3O4/c1-27(2,3)37-26(36)33-12-8-18(9-13-33)32-25(35)23-20-7-6-19(28(20)10-11-28)22(23)24(34)31-15-16-4-5-17(29)14-21(16)30/h4-5,14,18-20,22-23H,6-13,15H2,1-3H3,(H,31,34)(H,32,35)/t19-,20+,22+,23+/m0/s1.
What are the key properties of tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 578.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118037188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).