(2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide

C21H32N2O4 — CID 94630193

IUPAC(2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@H]1COCCO1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32N2O4/c24-19(22-12-17-13-26-4-5-27-17)18-2-1-3-23(18)20(25)21-9-14-6-15(10-21)8-16(7-14)11-21/h14-18H,1-13H2,(H,22,24)/t14?,15?,16?,17-,18+,21?/m0/s1
InChIKeyLXJHENQUZLTDMP-JKQUEYGFSA-N
MW376.50 g/mol
LogP1.73
Rot. Bonds4

About (2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide

(2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 94630193) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID94630193
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NC[C@H]1COCCO1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32N2O4/c24-19(22-12-17-13-26-4-5-27-17)18-2-1-3-23(18)20(25)21-9-14-6-15(10-21)8-16(7-14)11-21/h14-18H,1-13H2,(H,22,24)/t14?,15?,16?,17-,18+,21?/m0/s1
InChIKeyLXJHENQUZLTDMP-JKQUEYGFSA-N
XLogP1.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 42893037
(2S)-1-(cyclohexanecarbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 94630274
1-(adamantane-1-carbonyl)-N-(pyrrolidin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 119513584
1-(adamantane-1-carbonyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503305
1-(adamantane-1-carbonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119508361
1-(adamantane-1-carbonyl)-N-[3-(cyclopentylamino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 60569039
oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 78769421
1-(adamantane-1-carbonyl)-N-[1-(oxolan-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 55609544
1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea
CID 75363873
1-(adamantane-1-carbonyl)-N-(2-pyrrolidin-3-ylethyl)pyrrolidine-2-carboxamide
CID 119537044
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
1-(adamantane-1-carbonyl)-N-piperidin-4-ylpyrrolidine-2-carboxamide
CID 119389342

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide (CID 94630193) is (2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide is O=C(NC[C@H]1COCCO1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LXJHENQUZLTDMP-JKQUEYGFSA-N. The full InChI is InChI=1S/C21H32N2O4/c24-19(22-12-17-13-26-4-5-27-17)18-2-1-3-23(18)20(25)21-9-14-6-15(10-21)8-16(7-14)11-21/h14-18H,1-13H2,(H,22,24)/t14?,15?,16?,17-,18+,21?/m0/s1.
What are the key properties of (2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide?
(2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(adamantane-1-carbonyl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 94630193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).