oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C22H33NO4 — CID 78769421

IUPACoxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCC1CCCCO1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33NO4/c24-20(27-14-18-4-1-2-7-26-18)19-5-3-6-23(19)21(25)22-11-15-8-16(12-22)10-17(9-15)13-22/h15-19H,1-14H2
InChIKeyANQXLLOSGRUHLJ-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.31
Rot. Bonds4

About oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 78769421) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID78769421
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Nameoxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCC1CCCCO1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33NO4/c24-20(27-14-18-4-1-2-7-26-18)19-5-3-6-23(19)21(25)22-11-15-8-16(12-22)10-17(9-15)13-22/h15-19H,1-14H2
InChIKeyANQXLLOSGRUHLJ-UHFFFAOYSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
(2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 94630193
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55561865
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794321
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46623763
(2-cyanophenyl) (2R)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 31482899
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55401881
(3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55828983
1-(adamantane-1-carbonyl)-N-[1-(oxolan-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 55609544
2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 24649931
4-[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]morpholine-2-carboxylic acid
CID 119238863
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794326

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 78769421) is oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is O=C(OCC1CCCCO1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ANQXLLOSGRUHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c24-20(27-14-18-4-1-2-7-26-18)19-5-3-6-23(19)21(25)22-11-15-8-16(12-22)10-17(9-15)13-22/h15-19H,1-14H2.
What are the key properties of oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 78769421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).