tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate

C20H29N3O5 — CID 86727084

IUPACtert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCOc1cc(C(O)CN2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)ccc1C#N
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)23-8-7-22(16(11-23)13-24)12-17(25)14-5-6-15(10-21)18(9-14)27-4/h5-6,9,16-17,24-25H,7-8,11-13H2,1-4H3/t16-,17?/m1/s1
InChIKeyKXIZTHXKRODWNA-TZHYSIJRSA-N
MW391.47 g/mol
LogP1.51
Rot. Bonds5

About tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 86727084) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID86727084
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nametert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
SMILESCOc1cc(C(O)CN2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)ccc1C#N
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)23-8-7-22(16(11-23)13-24)12-17(25)14-5-6-15(10-21)18(9-14)27-4/h5-6,9,16-17,24-25H,7-8,11-13H2,1-4H3/t16-,17?/m1/s1
InChIKeyKXIZTHXKRODWNA-TZHYSIJRSA-N
XLogP1.51
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 163208318
tert-butyl (3R,9aS)-3-(4-cyano-3-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273535
[1-[(2S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxidanium
CID 144867837
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771178
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl 3-(acetylsulfanylmethyl)-4-[2-(3-cyano-4-fluoro-2-methylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 89414901
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
CID 59428429
tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 71166027
tert-butyl 4-(1-benzhydrylazetidin-3-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 59625963
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 86727084) is tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate is COc1cc(C(O)CN2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)ccc1C#N.
What is the InChIKey of tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is KXIZTHXKRODWNA-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-20(2,3)28-19(26)23-8-7-22(16(11-23)13-24)12-17(25)14-5-6-15(10-21)18(9-14)27-4/h5-6,9,16-17,24-25H,7-8,11-13H2,1-4H3/t16-,17?/m1/s1.
What are the key properties of tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[2-(4-cyano-3-methoxyphenyl)-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 86727084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).