methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate

C34H39NO3 — CID 138964508

IUPACmethyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate
SMILESC=C(C)[C@@H]1CC=C(CO[C@@](CN(Cc2ccccc2)Cc2ccccc2)(C(=O)OC)c2ccccc2)CC1
InChIInChI=1S/C34H39NO3/c1-27(2)31-21-19-30(20-22-31)25-38-34(33(36)37-3,32-17-11-6-12-18-32)26-35(23-28-13-7-4-8-14-28)24-29-15-9-5-10-16-29/h4-19,31H,1,20-26H2,2-3H3/t31-,34-/m1/s1
InChIKeyKTBROTISDZRYBA-QIKUIUABSA-N
MW509.69 g/mol
LogP7.08
Rot. Bonds12

About methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate

methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate (PubChem CID 138964508) has the molecular formula C34H39NO3 and a molecular weight of 509.69 g/mol. Its IUPAC name is methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate
PubChem CID138964508
Molecular FormulaC34H39NO3
Molecular Weight509.69 g/mol
Exact Mass509.29
IUPAC Namemethyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate
SMILESC=C(C)[C@@H]1CC=C(CO[C@@](CN(Cc2ccccc2)Cc2ccccc2)(C(=O)OC)c2ccccc2)CC1
InChIInChI=1S/C34H39NO3/c1-27(2)31-21-19-30(20-22-31)25-38-34(33(36)37-3,32-17-11-6-12-18-32)26-35(23-28-13-7-4-8-14-28)24-29-15-9-5-10-16-29/h4-19,31H,1,20-26H2,2-3H3/t31-,34-/m1/s1
InChIKeyKTBROTISDZRYBA-QIKUIUABSA-N
XLogP7.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate?
The IUPAC name of methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate (CID 138964508) is methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate.
What is the SMILES notation for methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate?
The canonical SMILES for methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate is C=C(C)[C@@H]1CC=C(CO[C@@](CN(Cc2ccccc2)Cc2ccccc2)(C(=O)OC)c2ccccc2)CC1.
What is the InChIKey of methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate?
The InChIKey is KTBROTISDZRYBA-QIKUIUABSA-N. The full InChI is InChI=1S/C34H39NO3/c1-27(2)31-21-19-30(20-22-31)25-38-34(33(36)37-3,32-17-11-6-12-18-32)26-35(23-28-13-7-4-8-14-28)24-29-15-9-5-10-16-29/h4-19,31H,1,20-26H2,2-3H3/t31-,34-/m1/s1.
What are the key properties of methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate?
methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate has a molecular weight of 509.69 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(dibenzylamino)-2-phenyl-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]propanoate is sourced from PubChem (CID 138964508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).