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

C14H26N2O5 — CID 107142777

IUPAC2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCC(O)CCNC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O5/c1-10(17)5-6-15-14(7-11(18)19)8-16(9-14)12(20)21-13(2,3)4/h10,15,17H,5-9H2,1-4H3,(H,18,19)
InChIKeyWRPRFASSNQHSPC-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.81
Rot. Bonds6

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

2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107142777) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
PubChem CID107142777
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCC(O)CCNC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O5/c1-10(17)5-6-15-14(7-11(18)19)8-16(9-14)12(20)21-13(2,3)4/h10,15,17H,5-9H2,1-4H3,(H,18,19)
InChIKeyWRPRFASSNQHSPC-UHFFFAOYSA-N
XLogP0.81
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid
CID 107143135
2-[3-(butylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142151
2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 106238329
2-[3-(2,3-dimethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142785
2-[3-[(2-amino-2-oxoethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142237
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid
CID 107143208
2-[3-(3-methoxypropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142294
2-[3-[(2-hydroxy-3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142748
2-[3-(2-ethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107143152
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid
CID 107142414
2-[3-[(2-cyclopropyl-2-hydroxyethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142696
2-[3-(3-methylbutan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142076

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107142777) is 2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is CC(O)CCNC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The InChIKey is WRPRFASSNQHSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-10(17)5-6-15-14(7-11(18)19)8-16(9-14)12(20)21-13(2,3)4/h10,15,17H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 302.37 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).