3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one

C25H31N3O3 — CID 129279860

IUPAC3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc(OCCN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O3/c29-25-28(15-17-31-25)21-6-8-22(9-7-21)30-16-14-27-12-10-20(11-13-27)26-24-18-23(24)19-4-2-1-3-5-19/h1-9,20,23-24,26H,10-18H2/t23-,24+/m0/s1
InChIKeyMRZODRVNFUXRAU-BJKOFHAPSA-N
MW421.54 g/mol
LogP3.63
Rot. Bonds8

About 3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one

3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one (PubChem CID 129279860) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one
PubChem CID129279860
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc(OCCN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O3/c29-25-28(15-17-31-25)21-6-8-22(9-7-21)30-16-14-27-12-10-20(11-13-27)26-24-18-23(24)19-4-2-1-3-5-19/h1-9,20,23-24,26H,10-18H2/t23-,24+/m0/s1
InChIKeyMRZODRVNFUXRAU-BJKOFHAPSA-N
XLogP3.63
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one (CID 129279860) is 3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one is O=C1OCCN1c1ccc(OCCN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is MRZODRVNFUXRAU-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-25-28(15-17-31-25)21-6-8-22(9-7-21)30-16-14-27-12-10-20(11-13-27)26-24-18-23(24)19-4-2-1-3-5-19/h1-9,20,23-24,26H,10-18H2/t23-,24+/m0/s1.
What are the key properties of 3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one?
3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 421.54 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 129279860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).