(2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid

C15H17NO5 — CID 70479659

IUPAC(2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid
SMILESCC1([C@H]2C(=O)N(Cc3ccccc3)[C@H]2C(=O)O)OCCO1
InChIInChI=1S/C15H17NO5/c1-15(20-7-8-21-15)11-12(14(18)19)16(13(11)17)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyGULHIMVDPIEAMC-VXGBXAGGSA-N
MW291.30 g/mol
LogP0.86
Rot. Bonds4

About (2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid

(2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 70479659) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid
PubChem CID70479659
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid
SMILESCC1([C@H]2C(=O)N(Cc3ccccc3)[C@H]2C(=O)O)OCCO1
InChIInChI=1S/C15H17NO5/c1-15(20-7-8-21-15)11-12(14(18)19)16(13(11)17)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyGULHIMVDPIEAMC-VXGBXAGGSA-N
XLogP0.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid (CID 70479659) is (2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid is CC1([C@H]2C(=O)N(Cc3ccccc3)[C@H]2C(=O)O)OCCO1.
What is the InChIKey of (2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is GULHIMVDPIEAMC-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H17NO5/c1-15(20-7-8-21-15)11-12(14(18)19)16(13(11)17)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,18,19)/t11-,12-/m1/s1.
What are the key properties of (2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid?
(2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-benzyl-3-(2-methyl-1,3-dioxolan-2-yl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 70479659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).