benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate

C21H31N3O4 — CID 165137858

IUPACbenzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1CC(=O)N1CCC(CO)CC1
InChIInChI=1S/C21H31N3O4/c1-17-13-24(21(27)28-16-19-5-3-2-4-6-19)12-11-23(17)14-20(26)22-9-7-18(15-25)8-10-22/h2-6,17-18,25H,7-16H2,1H3/t17-/m0/s1
InChIKeyJYVDXAQCXLUJNF-KRWDZBQOSA-N
MW389.50 g/mol
LogP1.56
Rot. Bonds5

About benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate

benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 165137858) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate
PubChem CID165137858
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Namebenzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1CC(=O)N1CCC(CO)CC1
InChIInChI=1S/C21H31N3O4/c1-17-13-24(21(27)28-16-19-5-3-2-4-6-19)12-11-23(17)14-20(26)22-9-7-18(15-25)8-10-22/h2-6,17-18,25H,7-16H2,1H3/t17-/m0/s1
InChIKeyJYVDXAQCXLUJNF-KRWDZBQOSA-N
XLogP1.56
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
CID 96554940
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl (3S)-3-methyl-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
CID 165136496
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170433435
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate (CID 165137858) is benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)CCN1CC(=O)N1CCC(CO)CC1.
What is the InChIKey of benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is JYVDXAQCXLUJNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-17-13-24(21(27)28-16-19-5-3-2-4-6-19)12-11-23(17)14-20(26)22-9-7-18(15-25)8-10-22/h2-6,17-18,25H,7-16H2,1H3/t17-/m0/s1.
What are the key properties of benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate?
benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 165137858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).