ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate

C19H37N3O3 — CID 29151834

IUPACethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(CC(C)(C)C)[C@@H](CCO)C2)CC1
InChIInChI=1S/C19H37N3O3/c1-5-25-18(24)20-9-6-16(7-10-20)21-11-12-22(15-19(2,3)4)17(14-21)8-13-23/h16-17,23H,5-15H2,1-4H3/t17-/m0/s1
InChIKeyATNAUFJFCLROAS-KRWDZBQOSA-N
MW355.52 g/mol
LogP2.02
Rot. Bonds5

About ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate

ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 29151834) has the molecular formula C19H37N3O3 and a molecular weight of 355.52 g/mol. Its IUPAC name is ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID29151834
Molecular FormulaC19H37N3O3
Molecular Weight355.52 g/mol
Exact Mass355.28
IUPAC Nameethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(CC(C)(C)C)[C@@H](CCO)C2)CC1
InChIInChI=1S/C19H37N3O3/c1-5-25-18(24)20-9-6-16(7-10-20)21-11-12-22(15-19(2,3)4)17(14-21)8-13-23/h16-17,23H,5-15H2,1-4H3/t17-/m0/s1
InChIKeyATNAUFJFCLROAS-KRWDZBQOSA-N
XLogP2.02
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate (CID 29151834) is ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN(CC(C)(C)C)[C@@H](CCO)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is ATNAUFJFCLROAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H37N3O3/c1-5-25-18(24)20-9-6-16(7-10-20)21-11-12-22(15-19(2,3)4)17(14-21)8-13-23/h16-17,23H,5-15H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 355.52 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 29151834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).