ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate

C20H32N2O4 — CID 7875002

IUPACethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC[C@H](O)COc2ccccc2C(C)C)CC1
InChIInChI=1S/C20H32N2O4/c1-4-25-20(24)22-11-9-16(10-12-22)21-13-17(23)14-26-19-8-6-5-7-18(19)15(2)3/h5-8,15-17,21,23H,4,9-14H2,1-3H3/t17-/m0/s1
InChIKeyCRUTZQVLIPAPBJ-KRWDZBQOSA-N
MW364.49 g/mol
LogP2.76
Rot. Bonds8

About ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate

ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate (PubChem CID 7875002) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate
PubChem CID7875002
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Nameethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC[C@H](O)COc2ccccc2C(C)C)CC1
InChIInChI=1S/C20H32N2O4/c1-4-25-20(24)22-11-9-16(10-12-22)21-13-17(23)14-26-19-8-6-5-7-18(19)15(2)3/h5-8,15-17,21,23H,4,9-14H2,1-3H3/t17-/m0/s1
InChIKeyCRUTZQVLIPAPBJ-KRWDZBQOSA-N
XLogP2.76
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclooctylamino)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4799215
ethyl 4-[2-(2-propan-2-ylphenoxy)propanoylamino]piperidine-1-carboxylate
CID 108560850
ethyl 4-[(2-hydroxy-3-propan-2-yloxypropyl)amino]piperidine-1-carboxylate
CID 60632844
ethyl 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 110887734
1-(2-methylphenoxy)-3-[(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 60900276
ethyl 4-(2-hydroxypropylamino)piperidine-1-carboxylate
CID 43776223
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190
1-[(1-methylpiperidin-4-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 23934706
1-(cyclopentylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol;oxalic acid
CID 18593407
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate
CID 51680135
cyclopropyl-[4-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]methanone
CID 2535934
ethyl 4-(2-cyclopropylpropylamino)piperidine-1-carboxylate
CID 115690872

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate (CID 7875002) is ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC[C@H](O)COc2ccccc2C(C)C)CC1.
What is the InChIKey of ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate?
The InChIKey is CRUTZQVLIPAPBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-4-25-20(24)22-11-9-16(10-12-22)21-13-17(23)14-26-19-8-6-5-7-18(19)15(2)3/h5-8,15-17,21,23H,4,9-14H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 7875002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).