(4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile

C18H24N2O2 — CID 124592672

IUPAC(4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile
SMILESN#CCC[C@H](NC1CCC2(CC1)OCCO2)c1ccccc1
InChIInChI=1S/C18H24N2O2/c19-12-4-7-17(15-5-2-1-3-6-15)20-16-8-10-18(11-9-16)21-13-14-22-18/h1-3,5-6,16-17,20H,4,7-11,13-14H2/t17-/m0/s1
InChIKeyIPPLVJVOSIFNDT-KRWDZBQOSA-N
MW300.40 g/mol
LogP3.31
Rot. Bonds5

About (4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile

(4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile (PubChem CID 124592672) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile.

Molecular Properties

Compound Name(4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile
PubChem CID124592672
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile
SMILESN#CCC[C@H](NC1CCC2(CC1)OCCO2)c1ccccc1
InChIInChI=1S/C18H24N2O2/c19-12-4-7-17(15-5-2-1-3-6-15)20-16-8-10-18(11-9-16)21-13-14-22-18/h1-3,5-6,16-17,20H,4,7-11,13-14H2/t17-/m0/s1
InChIKeyIPPLVJVOSIFNDT-KRWDZBQOSA-N
XLogP3.31
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile?
The IUPAC name of (4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile (CID 124592672) is (4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile.
What is the SMILES notation for (4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile?
The canonical SMILES for (4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile is N#CCC[C@H](NC1CCC2(CC1)OCCO2)c1ccccc1.
What is the InChIKey of (4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile?
The InChIKey is IPPLVJVOSIFNDT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N2O2/c19-12-4-7-17(15-5-2-1-3-6-15)20-16-8-10-18(11-9-16)21-13-14-22-18/h1-3,5-6,16-17,20H,4,7-11,13-14H2/t17-/m0/s1.
What are the key properties of (4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile?
(4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile has a molecular weight of 300.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)-4-phenylbutanenitrile is sourced from PubChem (CID 124592672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).