3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate

C30H49BrN4O4 — CID 159687963

IUPAC3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC#CCBr.C#CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1
InChIInChI=1S/C15H24N2O2.C12H22N2O2.C3H3Br/c1-5-8-16-9-6-15(7-10-16)11-17(12-15)13(18)19-14(2,3)4;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12;1-2-3-4/h1H,6-12H2,2-4H3;13H,4-9H2,1-3H3;1H,3H2
InChIKeyMWARSPRWTRCPDQ-UHFFFAOYSA-N
MW609.65 g/mol
LogP4.57
Rot. Bonds1

About 3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate

3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 159687963) has the molecular formula C30H49BrN4O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is 3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Name3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID159687963
Molecular FormulaC30H49BrN4O4
Molecular Weight609.65 g/mol
Exact Mass608.29
IUPAC Name3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC#CCBr.C#CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1
InChIInChI=1S/C15H24N2O2.C12H22N2O2.C3H3Br/c1-5-8-16-9-6-15(7-10-16)11-17(12-15)13(18)19-14(2,3)4;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12;1-2-3-4/h1H,6-12H2,2-4H3;13H,4-9H2,1-3H3;1H,3H2
InChIKeyMWARSPRWTRCPDQ-UHFFFAOYSA-N
XLogP4.57
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.65
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of 3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 159687963) is 3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for 3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for 3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate is C#CCBr.C#CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CC2(CCNCC2)C1.
What is the InChIKey of 3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is MWARSPRWTRCPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2.C12H22N2O2.C3H3Br/c1-5-8-16-9-6-15(7-10-16)11-17(12-15)13(18)19-14(2,3)4;1-11(2,3)16-10(15)14-8-12(9-14)4-6-13-7-5-12;1-2-3-4/h1H,6-12H2,2-4H3;13H,4-9H2,1-3H3;1H,3H2.
What are the key properties of 3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate?
3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 609.65 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-prop-2-ynyl-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 159687963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).