ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate

C22H31NO4 — CID 41249551

IUPACethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H31NO4/c1-2-26-21(25)18-3-5-20(6-4-18)27-14-19(24)13-23-22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17,19,23-24H,2,7-14H2,1H3/t15?,16?,17?,19-,22?/m0/s1
InChIKeyVDOWGORELMFZSD-QPRVAFDKSA-N
MW373.49 g/mol
LogP3.16
Rot. Bonds8

About ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate

ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate (PubChem CID 41249551) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate
PubChem CID41249551
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nameethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H31NO4/c1-2-26-21(25)18-3-5-20(6-4-18)27-14-19(24)13-23-22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17,19,23-24H,2,7-14H2,1H3/t15?,16?,17?,19-,22?/m0/s1
InChIKeyVDOWGORELMFZSD-QPRVAFDKSA-N
XLogP3.16
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol
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ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
1-(1-adamantylamino)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 132585840
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid
CID 57343987
ethyl 4-[3-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate
CID 42923896
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210696
3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide
CID 72705337
1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 14208878
1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol
CID 24854098
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate (CID 41249551) is ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate is CCOC(=O)c1ccc(OC[C@@H](O)CNC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate?
The InChIKey is VDOWGORELMFZSD-QPRVAFDKSA-N. The full InChI is InChI=1S/C22H31NO4/c1-2-26-21(25)18-3-5-20(6-4-18)27-14-19(24)13-23-22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17,19,23-24H,2,7-14H2,1H3/t15?,16?,17?,19-,22?/m0/s1.
What are the key properties of ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate?
ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate has a molecular weight of 373.49 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 41249551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).