benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate

C28H36FN5O5 — CID 153382002

IUPACbenzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate
SMILESO=C(N[C@H]1CCCN(C(=O)OCc2ccccc2)[C@H]1COC1CCN(c2ncc(F)cn2)CC1)[C@@H]1CCCO1
InChIInChI=1S/C28H36FN5O5/c29-21-16-30-27(31-17-21)33-13-10-22(11-14-33)38-19-24-23(32-26(35)25-9-5-15-37-25)8-4-12-34(24)28(36)39-18-20-6-2-1-3-7-20/h1-3,6-7,16-17,22-25H,4-5,8-15,18-19H2,(H,32,35)/t23-,24-,25-/m0/s1
InChIKeyHGPSHVYBSWPJRZ-SDHOMARFSA-N
MW541.62 g/mol
LogP3.07
Rot. Bonds8

About benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate

benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 153382002) has the molecular formula C28H36FN5O5 and a molecular weight of 541.62 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID153382002
Molecular FormulaC28H36FN5O5
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Namebenzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate
SMILESO=C(N[C@H]1CCCN(C(=O)OCc2ccccc2)[C@H]1COC1CCN(c2ncc(F)cn2)CC1)[C@@H]1CCCO1
InChIInChI=1S/C28H36FN5O5/c29-21-16-30-27(31-17-21)33-13-10-22(11-14-33)38-19-24-23(32-26(35)25-9-5-15-37-25)8-4-12-34(24)28(36)39-18-20-6-2-1-3-7-20/h1-3,6-7,16-17,22-25H,4-5,8-15,18-19H2,(H,32,35)/t23-,24-,25-/m0/s1
InChIKeyHGPSHVYBSWPJRZ-SDHOMARFSA-N
XLogP3.07
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate (CID 153382002) is benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate is O=C(N[C@H]1CCCN(C(=O)OCc2ccccc2)[C@H]1COC1CCN(c2ncc(F)cn2)CC1)[C@@H]1CCCO1.
What is the InChIKey of benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is HGPSHVYBSWPJRZ-SDHOMARFSA-N. The full InChI is InChI=1S/C28H36FN5O5/c29-21-16-30-27(31-17-21)33-13-10-22(11-14-33)38-19-24-23(32-26(35)25-9-5-15-37-25)8-4-12-34(24)28(36)39-18-20-6-2-1-3-7-20/h1-3,6-7,16-17,22-25H,4-5,8-15,18-19H2,(H,32,35)/t23-,24-,25-/m0/s1.
What are the key properties of benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate?
benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 541.62 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[[(2S)-oxolane-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 153382002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).