methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate

C14H25N2O5+ — CID 56620711

IUPACmethyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(C(=O)CNC(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C14H24N2O5/c1-10-7-6-8-16(10,13(19)20-5)11(17)9-15-12(18)21-14(2,3)4/h10H,6-9H2,1-5H3/p+1/t10-,16?/m1/s1
InChIKeyFKPNMGYZMLZWIV-HQNRFAHOSA-O
MW301.36 g/mol
LogP1.80
Rot. Bonds2

About methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate

methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 56620711) has the molecular formula C14H25N2O5+ and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate
PubChem CID56620711
Molecular FormulaC14H25N2O5+
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Namemethyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(C(=O)CNC(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C14H24N2O5/c1-10-7-6-8-16(10,13(19)20-5)11(17)9-15-12(18)21-14(2,3)4/h10H,6-9H2,1-5H3/p+1/t10-,16?/m1/s1
InChIKeyFKPNMGYZMLZWIV-HQNRFAHOSA-O
XLogP1.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate (CID 56620711) is methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate is COC(=O)[N+]1(C(=O)CNC(=O)OC(C)(C)C)CCC[C@H]1C.
What is the InChIKey of methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate?
The InChIKey is FKPNMGYZMLZWIV-HQNRFAHOSA-O. The full InChI is InChI=1S/C14H24N2O5/c1-10-7-6-8-16(10,13(19)20-5)11(17)9-15-12(18)21-14(2,3)4/h10H,6-9H2,1-5H3/p+1/t10-,16?/m1/s1.
What are the key properties of methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate?
methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 56620711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).