4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol

C18H27NO3 — CID 154788919

IUPAC4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol
SMILESCC1(C)O[C@@H]2CCC(NC(CCCO)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C18H27NO3/c1-18(2)21-16-11-10-15(17(16)22-18)19-14(9-6-12-20)13-7-4-3-5-8-13/h3-5,7-8,14-17,19-20H,6,9-12H2,1-2H3/t14?,15?,16-,17+/m1/s1
InChIKeyXCFYQTTVXRRIFT-BACDZXNISA-N
MW305.42 g/mol
LogP2.77
Rot. Bonds6

About 4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol

4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol (PubChem CID 154788919) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol.

Molecular Properties

Compound Name4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol
PubChem CID154788919
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol
SMILESCC1(C)O[C@@H]2CCC(NC(CCCO)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C18H27NO3/c1-18(2)21-16-11-10-15(17(16)22-18)19-14(9-6-12-20)13-7-4-3-5-8-13/h3-5,7-8,14-17,19-20H,6,9-12H2,1-2H3/t14?,15?,16-,17+/m1/s1
InChIKeyXCFYQTTVXRRIFT-BACDZXNISA-N
XLogP2.77
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol?
The IUPAC name of 4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol (CID 154788919) is 4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol.
What is the SMILES notation for 4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol?
The canonical SMILES for 4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol is CC1(C)O[C@@H]2CCC(NC(CCCO)c3ccccc3)[C@@H]2O1.
What is the InChIKey of 4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol?
The InChIKey is XCFYQTTVXRRIFT-BACDZXNISA-N. The full InChI is InChI=1S/C18H27NO3/c1-18(2)21-16-11-10-15(17(16)22-18)19-14(9-6-12-20)13-7-4-3-5-8-13/h3-5,7-8,14-17,19-20H,6,9-12H2,1-2H3/t14?,15?,16-,17+/m1/s1.
What are the key properties of 4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol?
4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol has a molecular weight of 305.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]-4-phenylbutan-1-ol is sourced from PubChem (CID 154788919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).