methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C17H25NO3 — CID 7439326

IUPACmethyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25NO3/c1-21-15(19)14-3-2-4-18(14)16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,2-10H2,1H3/t11?,12?,13?,14-,17?/m0/s1
InChIKeyJUYHWUMTXBZTKZ-ZZTKBFGJSA-N
MW291.39 g/mol
LogP2.37
Rot. Bonds2

About methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 7439326) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID7439326
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25NO3/c1-21-15(19)14-3-2-4-18(14)16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,2-10H2,1H3/t11?,12?,13?,14-,17?/m0/s1
InChIKeyJUYHWUMTXBZTKZ-ZZTKBFGJSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-adamantyl-(2-methylpyrrolidin-1-yl)methanone
CID 110728183
[(2R)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 124628785
[(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 36713542
(2S)-1-(adamantane-1-carbonyl)-N-cyclopropyl-N-methylpyrrolidine-2-carboxamide
CID 97060885
1-(adamantane-1-carbonyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503305
methyl (2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 118482731
1-(adamantane-1-carbonyl)-N-cycloheptyl-N-methylpyrrolidine-2-carboxamide
CID 55469391
oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 78769421
1-(adamantane-1-carbonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119508361
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55323353
[4-[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 56512274
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 119402982

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 7439326) is methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is JUYHWUMTXBZTKZ-ZZTKBFGJSA-N. The full InChI is InChI=1S/C17H25NO3/c1-21-15(19)14-3-2-4-18(14)16(20)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,2-10H2,1H3/t11?,12?,13?,14-,17?/m0/s1.
What are the key properties of methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 7439326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).