benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid

C16H20N2O5 — CID 56986144

IUPACbenzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCC1(C)OC[C@@H]([C@H]2NC(=O)[C@H]2N(Cc2ccccc2)C(=O)O)O1
InChIInChI=1S/C16H20N2O5/c1-16(2)22-9-11(23-16)12-13(14(19)17-12)18(15(20)21)8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3,(H,17,19)(H,20,21)/t11-,12+,13-/m0/s1
InChIKeyHPMKPNDFUCCFFU-XQQFMLRXSA-N
MW320.34 g/mol
LogP1.19
Rot. Bonds4

About benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid

benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 56986144) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
PubChem CID56986144
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Namebenzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCC1(C)OC[C@@H]([C@H]2NC(=O)[C@H]2N(Cc2ccccc2)C(=O)O)O1
InChIInChI=1S/C16H20N2O5/c1-16(2)22-9-11(23-16)12-13(14(19)17-12)18(15(20)21)8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3,(H,17,19)(H,20,21)/t11-,12+,13-/m0/s1
InChIKeyHPMKPNDFUCCFFU-XQQFMLRXSA-N
XLogP1.19
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-oxoazetidin-3-yl]carbamic acid
CID 118379475
(3R,5R)-3-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 11025339
N-benzyl-N-[(1S,2R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-yl]acetamide
CID 102374464
2-benzyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine
CID 174604761
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
benzyl(piperidin-4-yl)carbamic acid
CID 54298382
(2R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydropyridin-4-one
CID 100967043
N-benzyl-N-cyclopropyl-3-ethylpyrrolidine-3-carboxamide
CID 63138591
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine;N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 158740131
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-phenylacetate
CID 101174251
N-benzyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,3-dimethylbutanamide
CID 70506294
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid (CID 56986144) is benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid is CC1(C)OC[C@@H]([C@H]2NC(=O)[C@H]2N(Cc2ccccc2)C(=O)O)O1.
What is the InChIKey of benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is HPMKPNDFUCCFFU-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(2)22-9-11(23-16)12-13(14(19)17-12)18(15(20)21)8-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3,(H,17,19)(H,20,21)/t11-,12+,13-/m0/s1.
What are the key properties of benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid?
benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 320.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 56986144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).