oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate

C30H35NO3 — CID 59617317

IUPACoxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate
SMILESC[C@@H](NC1CCCC(c2ccc(C(=O)OCC3CCCO3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C30H35NO3/c1-21(28-13-5-8-23-7-2-3-12-29(23)28)31-26-10-4-9-25(19-26)22-14-16-24(17-15-22)30(32)34-20-27-11-6-18-33-27/h2-3,5,7-8,12-17,21,25-27,31H,4,6,9-11,18-20H2,1H3/t21-,25?,26?,27?/m1/s1
InChIKeyTXUPGXCSYDGTKS-QRJDWVPMSA-N
MW457.61 g/mol
LogP6.55
Rot. Bonds7

About oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate

oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate (PubChem CID 59617317) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate
PubChem CID59617317
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Nameoxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate
SMILESC[C@@H](NC1CCCC(c2ccc(C(=O)OCC3CCCO3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C30H35NO3/c1-21(28-13-5-8-23-7-2-3-12-29(23)28)31-26-10-4-9-25(19-26)22-14-16-24(17-15-22)30(32)34-20-27-11-6-18-33-27/h2-3,5,7-8,12-17,21,25-27,31H,4,6,9-11,18-20H2,1H3/t21-,25?,26?,27?/m1/s1
InChIKeyTXUPGXCSYDGTKS-QRJDWVPMSA-N
XLogP6.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate;hydrochloride
CID 68760933
N-methyl-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 141396256
N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 59617218
N-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cycloheptyl]phenyl]acetamide
CID 59617302
[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methanol
CID 42624182
4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoic acid
CID 68781148
4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]benzoic acid
CID 59617339
ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate
CID 59617388
tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate
CID 68778639
N-(2-morpholin-4-ylethyl)-4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzamide
CID 68796617
(3S)-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine
CID 143807888
3-[2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]-5-oxo-1,2-oxazolidin-3-yl]-3-oxopropanoyl chloride
CID 142764362

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate?
The IUPAC name of oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate (CID 59617317) is oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate.
What is the SMILES notation for oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate?
The canonical SMILES for oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate is C[C@@H](NC1CCCC(c2ccc(C(=O)OCC3CCCO3)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate?
The InChIKey is TXUPGXCSYDGTKS-QRJDWVPMSA-N. The full InChI is InChI=1S/C30H35NO3/c1-21(28-13-5-8-23-7-2-3-12-29(23)28)31-26-10-4-9-25(19-26)22-14-16-24(17-15-22)30(32)34-20-27-11-6-18-33-27/h2-3,5,7-8,12-17,21,25-27,31H,4,6,9-11,18-20H2,1H3/t21-,25?,26?,27?/m1/s1.
What are the key properties of oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate?
oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate has a molecular weight of 457.61 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoate is sourced from PubChem (CID 59617317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).