2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile

C25H33N3O2 — CID 147186717

IUPAC2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)[C@H]2CCCO2)C1
InChIInChI=1S/C25H33N3O2/c26-11-10-25(17-27(18-25)24(29)23-7-4-14-30-23)28-12-8-19(9-13-28)15-21-16-22(21)20-5-2-1-3-6-20/h1-3,5-6,19,21-23H,4,7-10,12-18H2/t21-,22?,23-/m1/s1
InChIKeyCAQFEYZRYJVUPH-OJVMETQDSA-N
MW407.56 g/mol
LogP3.57
Rot. Bonds6

About 2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 147186717) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID147186717
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)[C@H]2CCCO2)C1
InChIInChI=1S/C25H33N3O2/c26-11-10-25(17-27(18-25)24(29)23-7-4-14-30-23)28-12-8-19(9-13-28)15-21-16-22(21)20-5-2-1-3-6-20/h1-3,5-6,19,21-23H,4,7-10,12-18H2/t21-,22?,23-/m1/s1
InChIKeyCAQFEYZRYJVUPH-OJVMETQDSA-N
XLogP3.57
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 147186717) is 2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(C[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)[C@H]2CCCO2)C1.
What is the InChIKey of 2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CAQFEYZRYJVUPH-OJVMETQDSA-N. The full InChI is InChI=1S/C25H33N3O2/c26-11-10-25(17-27(18-25)24(29)23-7-4-14-30-23)28-12-8-19(9-13-28)15-21-16-22(21)20-5-2-1-3-6-20/h1-3,5-6,19,21-23H,4,7-10,12-18H2/t21-,22?,23-/m1/s1.
What are the key properties of 2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 407.56 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-oxolane-2-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 147186717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).