tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate

C29H38BrN3O4 — CID 67495725

IUPACtert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1
InChIInChI=1S/C29H38BrN3O4/c1-28(2,3)37-27(36)33-16-4-5-18(17-33)12-15-31-25(34)23-21-10-11-22(29(21)13-14-29)24(23)26(35)32-20-8-6-19(30)7-9-20/h6-11,18,21-24H,4-5,12-17H2,1-3H3,(H,31,34)(H,32,35)/t18?,21-,22+,23-,24-/m1/s1
InChIKeyWAHBMZWURNRRBS-PQMZZMCRSA-N
MW572.54 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 67495725) has the molecular formula C29H38BrN3O4 and a molecular weight of 572.54 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID67495725
Molecular FormulaC29H38BrN3O4
Molecular Weight572.54 g/mol
Exact Mass571.20
IUPAC Nametert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1
InChIInChI=1S/C29H38BrN3O4/c1-28(2,3)37-27(36)33-16-4-5-18(17-33)12-15-31-25(34)23-21-10-11-22(29(21)13-14-29)24(23)26(35)32-20-8-6-19(30)7-9-20/h6-11,18,21-24H,4-5,12-17H2,1-3H3,(H,31,34)(H,32,35)/t18?,21-,22+,23-,24-/m1/s1
InChIKeyWAHBMZWURNRRBS-PQMZZMCRSA-N
XLogP5.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propyl]carbamate
CID 67496376
tert-butyl (3R)-3-[2-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 98214480
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(3-methoxypropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495743
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-[3-(dimethylamino)-3-oxopropyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495181
(1S,2R,3R,4R)-2-N-(4-aminobutyl)-3-N-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496407
tert-butyl (3R)-3-[2-(cyclopropylamino)ethyl]piperidine-1-carboxylate
CID 97172112
tert-butyl (3S)-3-[2-[(1-cyanocyclopentanecarbonyl)amino]ethyl]piperidine-1-carboxylate
CID 95314843
tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111806393
tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86334008
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate (CID 67495725) is tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1.
What is the InChIKey of tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is WAHBMZWURNRRBS-PQMZZMCRSA-N. The full InChI is InChI=1S/C29H38BrN3O4/c1-28(2,3)37-27(36)33-16-4-5-18(17-33)12-15-31-25(34)23-21-10-11-22(29(21)13-14-29)24(23)26(35)32-20-8-6-19(30)7-9-20/h6-11,18,21-24H,4-5,12-17H2,1-3H3,(H,31,34)(H,32,35)/t18?,21-,22+,23-,24-/m1/s1.
What are the key properties of tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 572.54 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(1R,2R,3R,4S)-3-[(4-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67495725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).