tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate

C18H32N2O4 — CID 154735224

IUPACtert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NCC2(O)CCOCC2)C12CCC2
InChIInChI=1S/C18H32N2O4/c1-16(2,3)24-15(21)20-14-11-13(18(14)5-4-6-18)19-12-17(22)7-9-23-10-8-17/h13-14,19,22H,4-12H2,1-3H3,(H,20,21)
InChIKeyDVOLSZAAXBKMAY-UHFFFAOYSA-N
MW340.46 g/mol
LogP1.95
Rot. Bonds4

About tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate

tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate (PubChem CID 154735224) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate
PubChem CID154735224
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Nametert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NCC2(O)CCOCC2)C12CCC2
InChIInChI=1S/C18H32N2O4/c1-16(2,3)24-15(21)20-14-11-13(18(14)5-4-6-18)19-12-17(22)7-9-23-10-8-17/h13-14,19,22H,4-12H2,1-3H3,(H,20,21)
InChIKeyDVOLSZAAXBKMAY-UHFFFAOYSA-N
XLogP1.95
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate (CID 154735224) is tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(NCC2(O)CCOCC2)C12CCC2.
What is the InChIKey of tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate?
The InChIKey is DVOLSZAAXBKMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-16(2,3)24-15(21)20-14-11-13(18(14)5-4-6-18)19-12-17(22)7-9-23-10-8-17/h13-14,19,22H,4-12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate?
tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate has a molecular weight of 340.46 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-hydroxyoxan-4-yl)methylamino]spiro[3.3]heptan-3-yl]carbamate is sourced from PubChem (CID 154735224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).