(3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one

C20H27NO4 — CID 139795486

IUPAC(3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H27NO4/c1-14(22)17-18(16-13-24-20(25-16)10-6-3-7-11-20)21(19(17)23)12-15-8-4-2-5-9-15/h2,4-5,8-9,14,16-18,22H,3,6-7,10-13H2,1H3/t14-,16+,17-,18-/m1/s1
InChIKeyJNWCCHFVNMOBDO-BZZMCLGOSA-N
MW345.44 g/mol
LogP2.47
Rot. Bonds4

About (3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one

(3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one (PubChem CID 139795486) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
PubChem CID139795486
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one
SMILESC[C@@H](O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C20H27NO4/c1-14(22)17-18(16-13-24-20(25-16)10-6-3-7-11-20)21(19(17)23)12-15-8-4-2-5-9-15/h2,4-5,8-9,14,16-18,22H,3,6-7,10-13H2,1H3/t14-,16+,17-,18-/m1/s1
InChIKeyJNWCCHFVNMOBDO-BZZMCLGOSA-N
XLogP2.47
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one (CID 139795486) is (3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one is C[C@@H](O)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
The InChIKey is JNWCCHFVNMOBDO-BZZMCLGOSA-N. The full InChI is InChI=1S/C20H27NO4/c1-14(22)17-18(16-13-24-20(25-16)10-6-3-7-11-20)21(19(17)23)12-15-8-4-2-5-9-15/h2,4-5,8-9,14,16-18,22H,3,6-7,10-13H2,1H3/t14-,16+,17-,18-/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one?
(3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one has a molecular weight of 345.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3-[(1R)-1-hydroxyethyl]azetidin-2-one is sourced from PubChem (CID 139795486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).