[(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid

C22H34N2O6 — CID 70430528

IUPAC[(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(C(C)(C)C)[C@H](NC(=O)O)[C@H]2C2COC(C)(C)O2)c(OC)c1
InChIInChI=1S/C22H34N2O6/c1-21(2,3)19-17(23-20(25)26)18(16-12-29-22(4,5)30-16)24(19)11-13-8-9-14(27-6)10-15(13)28-7/h8-10,16-19,23H,11-12H2,1-7H3,(H,25,26)/t16?,17-,18-,19?/m1/s1
InChIKeySGUBJHIECBKUKU-QGLXBCBXSA-N
MW422.52 g/mol
LogP3.09
Rot. Bonds6

About [(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid

[(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid (PubChem CID 70430528) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is [(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid
PubChem CID70430528
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name[(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(C(C)(C)C)[C@H](NC(=O)O)[C@H]2C2COC(C)(C)O2)c(OC)c1
InChIInChI=1S/C22H34N2O6/c1-21(2,3)19-17(23-20(25)26)18(16-12-29-22(4,5)30-16)24(19)11-13-8-9-14(27-6)10-15(13)28-7/h8-10,16-19,23H,11-12H2,1-7H3,(H,25,26)/t16?,17-,18-,19?/m1/s1
InChIKeySGUBJHIECBKUKU-QGLXBCBXSA-N
XLogP3.09
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601858
(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 56624269
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
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
N-[8-[(2,4-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methylbenzamide
CID 45144897
N-[(1S,5S)-8-[(2,4-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 98185698
[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601869
[(2S,3S)-3-tert-butyl-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 70430826
(1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11889691
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-phenylacetamide
CID 91635293

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid (CID 70430528) is [(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid is COc1ccc(CN2C(C(C)(C)C)[C@H](NC(=O)O)[C@H]2C2COC(C)(C)O2)c(OC)c1.
What is the InChIKey of [(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid?
The InChIKey is SGUBJHIECBKUKU-QGLXBCBXSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-21(2,3)19-17(23-20(25)26)18(16-12-29-22(4,5)30-16)24(19)11-13-8-9-14(27-6)10-15(13)28-7/h8-10,16-19,23H,11-12H2,1-7H3,(H,25,26)/t16?,17-,18-,19?/m1/s1.
What are the key properties of [(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid?
[(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid has a molecular weight of 422.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-2-tert-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)azetidin-3-yl]carbamic acid is sourced from PubChem (CID 70430528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).