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

C20H31NO4 — CID 51680135

IUPACethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C[C@H](O)COc2ccccc2C(C)C)C1
InChIInChI=1S/C20H31NO4/c1-4-24-20(23)16-8-7-11-21(12-16)13-17(22)14-25-19-10-6-5-9-18(19)15(2)3/h5-6,9-10,15-17,22H,4,7-8,11-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyUUJWJBPJLSKMCI-SJORKVTESA-N
MW349.47 g/mol
LogP2.82
Rot. Bonds8

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

ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate (PubChem CID 51680135) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate
PubChem CID51680135
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C[C@H](O)COc2ccccc2C(C)C)C1
InChIInChI=1S/C20H31NO4/c1-4-24-20(23)16-8-7-11-21(12-16)13-17(22)14-25-19-10-6-5-9-18(19)15(2)3/h5-6,9-10,15-17,22H,4,7-8,11-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyUUJWJBPJLSKMCI-SJORKVTESA-N
XLogP2.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidine-3-carboxylate
CID 7150367
(3R)-1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxamide
CID 25351484
ethyl (3R)-1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidine-3-carboxylate
CID 27331776
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
ethyl 1-[2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]piperidine-3-carboxylate
CID 16807234
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4877000
(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 124738429
ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate
CID 7187794
ethyl (3R)-1-(3-ethoxy-2-hydroxypropyl)piperidine-3-carboxylate
CID 81338320
cyclopropyl-[4-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]methanone
CID 2535934
ethyl 1-(2-hydroxybutyl)piperidine-3-carboxylate
CID 60885528
1-(2-propan-2-ylphenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898544

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate (CID 51680135) is ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C[C@H](O)COc2ccccc2C(C)C)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate?
The InChIKey is UUJWJBPJLSKMCI-SJORKVTESA-N. The full InChI is InChI=1S/C20H31NO4/c1-4-24-20(23)16-8-7-11-21(12-16)13-17(22)14-25-19-10-6-5-9-18(19)15(2)3/h5-6,9-10,15-17,22H,4,7-8,11-14H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 51680135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).