methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate

C14H24N2O4 — CID 10990849

IUPACmethyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C14H24N2O4/c1-20-14(19)11-7-10(17)8-16(11)13(18)12(15)9-5-3-2-4-6-9/h9-12,17H,2-8,15H2,1H3/t10-,11+,12+/m1/s1
InChIKeyNVZFJIXUNGRKEH-WOPDTQHZSA-N
MW284.36 g/mol
LogP0.03
Rot. Bonds3

About methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 10990849) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID10990849
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C14H24N2O4/c1-20-14(19)11-7-10(17)8-16(11)13(18)12(15)9-5-3-2-4-6-9/h9-12,17H,2-8,15H2,1H3/t10-,11+,12+/m1/s1
InChIKeyNVZFJIXUNGRKEH-WOPDTQHZSA-N
XLogP0.03
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 10990849) is methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C1CCCCC1.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is NVZFJIXUNGRKEH-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-20-14(19)11-7-10(17)8-16(11)13(18)12(15)9-5-3-2-4-6-9/h9-12,17H,2-8,15H2,1H3/t10-,11+,12+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 10990849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).