4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine

C20H31NO3 — CID 803971

IUPAC4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine
SMILESCC(C)(C)c1ccc(CC[C@H]2OC[C@H](CN3CCOCC3)O2)cc1
InChIInChI=1S/C20H31NO3/c1-20(2,3)17-7-4-16(5-8-17)6-9-19-23-15-18(24-19)14-21-10-12-22-13-11-21/h4-5,7-8,18-19H,6,9-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyPMSZKNSSEIHHKV-OALUTQOASA-N
MW333.47 g/mol
LogP2.99
Rot. Bonds5

About 4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine

4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine (PubChem CID 803971) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine
PubChem CID803971
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine
SMILESCC(C)(C)c1ccc(CC[C@H]2OC[C@H](CN3CCOCC3)O2)cc1
InChIInChI=1S/C20H31NO3/c1-20(2,3)17-7-4-16(5-8-17)6-9-19-23-15-18(24-19)14-21-10-12-22-13-11-21/h4-5,7-8,18-19H,6,9-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyPMSZKNSSEIHHKV-OALUTQOASA-N
XLogP2.99
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine?
The IUPAC name of 4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine (CID 803971) is 4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine?
The canonical SMILES for 4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine is CC(C)(C)c1ccc(CC[C@H]2OC[C@H](CN3CCOCC3)O2)cc1.
What is the InChIKey of 4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine?
The InChIKey is PMSZKNSSEIHHKV-OALUTQOASA-N. The full InChI is InChI=1S/C20H31NO3/c1-20(2,3)17-7-4-16(5-8-17)6-9-19-23-15-18(24-19)14-21-10-12-22-13-11-21/h4-5,7-8,18-19H,6,9-15H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine?
4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine has a molecular weight of 333.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine is sourced from PubChem (CID 803971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).