methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate

C20H22BrN3O4 — CID 67496248

IUPACmethyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C20H22BrN3O4/c1-28-15(25)6-9-22-18(26)16-12-3-4-13(20(12)7-8-20)17(16)19(27)24-14-5-2-11(21)10-23-14/h2-5,10,12-13,16-17H,6-9H2,1H3,(H,22,26)(H,23,24,27)/t12-,13+,16-,17-/m1/s1
InChIKeyXYEBCKLCWOBKGE-DLTLXFJOSA-N
MW448.32 g/mol
LogP2.29
Rot. Bonds6

About methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate

methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate (PubChem CID 67496248) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate
PubChem CID67496248
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC Namemethyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C20H22BrN3O4/c1-28-15(25)6-9-22-18(26)16-12-3-4-13(20(12)7-8-20)17(16)19(27)24-14-5-2-11(21)10-23-14/h2-5,10,12-13,16-17H,6-9H2,1H3,(H,22,26)(H,23,24,27)/t12-,13+,16-,17-/m1/s1
InChIKeyXYEBCKLCWOBKGE-DLTLXFJOSA-N
XLogP2.29
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate (CID 67496248) is methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
The InChIKey is XYEBCKLCWOBKGE-DLTLXFJOSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-28-15(25)6-9-22-18(26)16-12-3-4-13(20(12)7-8-20)17(16)19(27)24-14-5-2-11(21)10-23-14/h2-5,10,12-13,16-17H,6-9H2,1H3,(H,22,26)(H,23,24,27)/t12-,13+,16-,17-/m1/s1.
What are the key properties of methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate?
methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate has a molecular weight of 448.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R,2R,3R,4S)-3-[(5-bromo-2-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67496248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).