2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate

C18H29NO2 — CID 10924276

IUPAC2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate
SMILESCC(C)(OC(=O)[C@@H]1CCCN1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-17(2,21-16(20)15-4-3-5-19-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-15,19H,3-11H2,1-2H3/t12?,13?,14?,15-,18?/m0/s1
InChIKeyMTOQZKCOTFHIKI-URZJAHPPSA-N
MW291.44 g/mol
LogP3.28
Rot. Bonds3

About 2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate

2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate (PubChem CID 10924276) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate
PubChem CID10924276
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate
SMILESCC(C)(OC(=O)[C@@H]1CCCN1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-17(2,21-16(20)15-4-3-5-19-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-15,19H,3-11H2,1-2H3/t12?,13?,14?,15-,18?/m0/s1
InChIKeyMTOQZKCOTFHIKI-URZJAHPPSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
2-cyclopropylethyl (2R)-pyrrolidine-2-carboxylate
CID 106202472
2-cyclopropylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202565
N-(1-adamantylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 60711839
chloromethane;(2R)-pyrrolidine-2-carboxamide
CID 143336240
(3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate
CID 78923050
2-cyclobutylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202899
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-pyrrolidine-2-carboxylate
CID 103939543
2-[(2-methylpropan-2-yl)oxy]ethyl (2S)-pyrrolidine-2-carboxylate
CID 103939547

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate (CID 10924276) is 2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate is CC(C)(OC(=O)[C@@H]1CCCN1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is MTOQZKCOTFHIKI-URZJAHPPSA-N. The full InChI is InChI=1S/C18H29NO2/c1-17(2,21-16(20)15-4-3-5-19-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-15,19H,3-11H2,1-2H3/t12?,13?,14?,15-,18?/m0/s1.
What are the key properties of 2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate?
2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 291.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 10924276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).