2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C16H28N2O4 — CID 107141983

IUPAC2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCCC1CCN(C2(CC(=O)O)CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H28N2O4/c1-5-12-6-7-18(9-12)16(8-13(19)20)10-17(11-16)14(21)22-15(2,3)4/h12H,5-11H2,1-4H3,(H,19,20)
InChIKeyBHSXZHPJUXFYJE-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.18
Rot. Bonds4

About 2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107141983) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
PubChem CID107141983
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCCC1CCN(C2(CC(=O)O)CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H28N2O4/c1-5-12-6-7-18(9-12)16(8-13(19)20)10-17(11-16)14(21)22-15(2,3)4/h12H,5-11H2,1-4H3,(H,19,20)
InChIKeyBHSXZHPJUXFYJE-UHFFFAOYSA-N
XLogP2.18
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylazetidin-3-yl]acetic acid
CID 107141436
2-[3-(2-methylmorpholin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141431
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-oxopiperidin-1-yl)azetidin-3-yl]acetic acid
CID 107141592
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
2-[3-(2-methylpentoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141011
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469
3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719544
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107141983) is 2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is CCC1CCN(C2(CC(=O)O)CN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of 2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The InChIKey is BHSXZHPJUXFYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-5-12-6-7-18(9-12)16(8-13(19)20)10-17(11-16)14(21)22-15(2,3)4/h12H,5-11H2,1-4H3,(H,19,20).
What are the key properties of 2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 312.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107141983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).