2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid

C13H24N2O4 — CID 84713340

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
SMILESCN1CCC(CC(NC(=O)OC(C)(C)C)C(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)14-10(11(16)17)7-9-5-6-15(4)8-9/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyUNXITNORBVNUKA-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.31
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid (PubChem CID 84713340) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
PubChem CID84713340
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
SMILESCN1CCC(CC(NC(=O)OC(C)(C)C)C(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)14-10(11(16)17)7-9-5-6-15(4)8-9/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyUNXITNORBVNUKA-UHFFFAOYSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid
CID 157079875
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid
CID 68533815
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 125180523
tert-butyl N-[1-(1-methylpiperidin-3-yl)propan-2-yl]carbamate
CID 83983009
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 84709491
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
3-(cyclopropylmethoxymethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106929672
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid (CID 84713340) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid is CN1CCC(CC(NC(=O)OC(C)(C)C)C(=O)O)C1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid?
The InChIKey is UNXITNORBVNUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)14-10(11(16)17)7-9-5-6-15(4)8-9/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid is sourced from PubChem (CID 84713340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).