methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C17H25NO4 — CID 4794452

IUPACmethyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25NO4/c1-22-15(20)14-5-13(19)9-18(14)16(21)17-6-10-2-11(7-17)4-12(3-10)8-17/h10-14,19H,2-9H2,1H3
InChIKeyXZQPYCYGHNQRTE-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.34
Rot. Bonds2

About methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 4794452) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID4794452
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namemethyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25NO4/c1-22-15(20)14-5-13(19)9-18(14)16(21)17-6-10-2-11(7-17)4-12(3-10)8-17/h10-14,19H,2-9H2,1H3
InChIKeyXZQPYCYGHNQRTE-UHFFFAOYSA-N
XLogP1.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 4794452) is methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is XZQPYCYGHNQRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-22-15(20)14-5-13(19)9-18(14)16(21)17-6-10-2-11(7-17)4-12(3-10)8-17/h10-14,19H,2-9H2,1H3.
What are the key properties of methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 4794452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).