tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate

C31H56N4O6 — CID 68899762

IUPACtert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate
SMILESCC(C)(C)OC(=O)ON1CCC2(CC1)CCN(C1CC1)CC2.CC(C)(C)OC(=O)ON1CCC2(CCNCC2)CC1
InChIInChI=1S/C17H30N2O3.C14H26N2O3/c1-16(2,3)21-15(20)22-19-12-8-17(9-13-19)6-10-18(11-7-17)14-4-5-14;1-13(2,3)18-12(17)19-16-10-6-14(7-11-16)4-8-15-9-5-14/h14H,4-13H2,1-3H3;15H,4-11H2,1-3H3
InChIKeyCDCKLJRDLPOHDM-UHFFFAOYSA-N
MW580.81 g/mol
LogP5.51
Rot. Bonds3

About tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate

tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate (PubChem CID 68899762) has the molecular formula C31H56N4O6 and a molecular weight of 580.81 g/mol. Its IUPAC name is tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate.

Molecular Properties

Compound Nametert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate
PubChem CID68899762
Molecular FormulaC31H56N4O6
Molecular Weight580.81 g/mol
Exact Mass580.42
IUPAC Nametert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate
SMILESCC(C)(C)OC(=O)ON1CCC2(CC1)CCN(C1CC1)CC2.CC(C)(C)OC(=O)ON1CCC2(CCNCC2)CC1
InChIInChI=1S/C17H30N2O3.C14H26N2O3/c1-16(2,3)21-15(20)22-19-12-8-17(9-13-19)6-10-18(11-7-17)14-4-5-14;1-13(2,3)18-12(17)19-16-10-6-14(7-11-16)4-8-15-9-5-14/h14H,4-13H2,1-3H3;15H,4-11H2,1-3H3
InChIKeyCDCKLJRDLPOHDM-UHFFFAOYSA-N
XLogP5.51
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate?
The IUPAC name of tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate (CID 68899762) is tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate.
What is the SMILES notation for tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate?
The canonical SMILES for tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate is CC(C)(C)OC(=O)ON1CCC2(CC1)CCN(C1CC1)CC2.CC(C)(C)OC(=O)ON1CCC2(CCNCC2)CC1.
What is the InChIKey of tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate?
The InChIKey is CDCKLJRDLPOHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3.C14H26N2O3/c1-16(2,3)21-15(20)22-19-12-8-17(9-13-19)6-10-18(11-7-17)14-4-5-14;1-13(2,3)18-12(17)19-16-10-6-14(7-11-16)4-8-15-9-5-14/h14H,4-13H2,1-3H3;15H,4-11H2,1-3H3.
What are the key properties of tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate?
tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate has a molecular weight of 580.81 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9-cyclopropyl-3,9-diazaspiro[5.5]undecan-3-yl) carbonate;tert-butyl 3,9-diazaspiro[5.5]undecan-3-yl carbonate is sourced from PubChem (CID 68899762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).