benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate

C23H34N2O5 — CID 100627107

IUPACbenzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)CCN(CC1CCN(C(=O)OCc2ccccc2)CC1)C1CCOCC1
InChIInChI=1S/C23H34N2O5/c1-28-22(26)9-14-25(21-10-15-29-16-11-21)17-19-7-12-24(13-8-19)23(27)30-18-20-5-3-2-4-6-20/h2-6,19,21H,7-18H2,1H3
InChIKeyJVACHCADXONGGX-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.08
Rot. Bonds8

About benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate

benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 100627107) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID100627107
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Namebenzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)CCN(CC1CCN(C(=O)OCc2ccccc2)CC1)C1CCOCC1
InChIInChI=1S/C23H34N2O5/c1-28-22(26)9-14-25(21-10-15-29-16-11-21)17-19-7-12-24(13-8-19)23(27)30-18-20-5-3-2-4-6-20/h2-6,19,21H,7-18H2,1H3
InChIKeyJVACHCADXONGGX-UHFFFAOYSA-N
XLogP3.08
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564376
2-[ethyl-(1-phenylmethoxycarbonylpiperidin-4-yl)amino]acetic acid
CID 66564244
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 4-[(2-methoxy-2-oxoethyl)amino]piperidine-1-carboxylate
CID 163554835
1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate
CID 171065423
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate (CID 100627107) is benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate is COC(=O)CCN(CC1CCN(C(=O)OCc2ccccc2)CC1)C1CCOCC1.
What is the InChIKey of benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is JVACHCADXONGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-28-22(26)9-14-25(21-10-15-29-16-11-21)17-19-7-12-24(13-8-19)23(27)30-18-20-5-3-2-4-6-20/h2-6,19,21H,7-18H2,1H3.
What are the key properties of benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate?
benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(3-methoxy-3-oxopropyl)-(oxan-4-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 100627107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).