[(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate

C20H24BrN3O3 — CID 87945695

IUPAC[(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
SMILESO=C(O[C@@H]1CCNC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C20H24BrN3O3/c21-15-4-1-11(9-23-15)24-18(25)16-13-2-3-14(20(13)6-7-20)17(16)19(26)27-12-5-8-22-10-12/h1,4,9,12-14,16-17,22H,2-3,5-8,10H2,(H,24,25)/t12-,13+,14-,16-,17-/m1/s1
InChIKeyDTMTUJXRIRKWHL-AEKWLRTRSA-N
MW434.33 g/mol
LogP2.74
Rot. Bonds4

About [(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate

[(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate (PubChem CID 87945695) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is [(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Name[(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
PubChem CID87945695
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Name[(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
SMILESO=C(O[C@@H]1CCNC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C20H24BrN3O3/c21-15-4-1-11(9-23-15)24-18(25)16-13-2-3-14(20(13)6-7-20)17(16)19(26)27-12-5-8-22-10-12/h1,4,9,12-14,16-17,22H,2-3,5-8,10H2,(H,24,25)/t12-,13+,14-,16-,17-/m1/s1
InChIKeyDTMTUJXRIRKWHL-AEKWLRTRSA-N
XLogP2.74
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
The IUPAC name of [(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate (CID 87945695) is [(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for [(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for [(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate is O=C(O[C@@H]1CCNC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1.
What is the InChIKey of [(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
The InChIKey is DTMTUJXRIRKWHL-AEKWLRTRSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c21-15-4-1-11(9-23-15)24-18(25)16-13-2-3-14(20(13)6-7-20)17(16)19(26)27-12-5-8-22-10-12/h1,4,9,12-14,16-17,22H,2-3,5-8,10H2,(H,24,25)/t12-,13+,14-,16-,17-/m1/s1.
What are the key properties of [(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate?
[(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate has a molecular weight of 434.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-pyrrolidin-3-yl] (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 87945695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).