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

C25H32BrN3O4 — CID 67496376

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C25H32BrN3O4/c1-24(2,3)33-23(32)28-14-4-13-27-21(30)19-17-9-10-18(25(17)11-12-25)20(19)22(31)29-16-7-5-15(26)6-8-16/h5-10,17-20H,4,11-14H2,1-3H3,(H,27,30)(H,28,32)(H,29,31)/t17-,18+,19-,20-/m1/s1
InChIKeyPHNIZRRXPZSKNO-IYWMVGAKSA-N
MW518.45 g/mol
LogP4.25
Rot. Bonds7

About 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

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 (PubChem CID 67496376) has the molecular formula C25H32BrN3O4 and a molecular weight of 518.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67496376
Molecular FormulaC25H32BrN3O4
Molecular Weight518.45 g/mol
Exact Mass517.16
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C25H32BrN3O4/c1-24(2,3)33-23(32)28-14-4-13-27-21(30)19-17-9-10-18(25(17)11-12-25)20(19)22(31)29-16-7-5-15(26)6-8-16/h5-10,17-20H,4,11-14H2,1-3H3,(H,27,30)(H,28,32)(H,29,31)/t17-,18+,19-,20-/m1/s1
InChIKeyPHNIZRRXPZSKNO-IYWMVGAKSA-N
XLogP4.25
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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 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
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 67496282
tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
CID 165430538
(1R,2R,3R,4S)-3-N-(6-methyl-3-pyridinyl)-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;hydrochloride
CID 127024798
tert-butyl N-[5-[(1R,2R,3R,4S)-3-(4-bromophenyl)-2,3-dicarbamoylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]pentyl]carbamate
CID 91291913
(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 67496417
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide
CID 58580363
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of 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?
The InChIKey is PHNIZRRXPZSKNO-IYWMVGAKSA-N. The full InChI is InChI=1S/C25H32BrN3O4/c1-24(2,3)33-23(32)28-14-4-13-27-21(30)19-17-9-10-18(25(17)11-12-25)20(19)22(31)29-16-7-5-15(26)6-8-16/h5-10,17-20H,4,11-14H2,1-3H3,(H,27,30)(H,28,32)(H,29,31)/t17-,18+,19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 518.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67496376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).