1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate

C21H38N2O3 — CID 131968738

IUPAC1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate
SMILESCN[C@@H](C)C(=O)N1CCCC1C(=O)OC(C)CC1CCC(C)(C)C1(C)C
InChIInChI=1S/C21H38N2O3/c1-14(13-16-10-11-20(3,4)21(16,5)6)26-19(25)17-9-8-12-23(17)18(24)15(2)22-7/h14-17,22H,8-13H2,1-7H3/t14?,15-,16?,17?/m0/s1
InChIKeyMLHLKYPVABABAW-YSURMTKTSA-N
MW366.55 g/mol
LogP3.37
Rot. Bonds6

About 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate

1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 131968738) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate
PubChem CID131968738
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Name1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate
SMILESCN[C@@H](C)C(=O)N1CCCC1C(=O)OC(C)CC1CCC(C)(C)C1(C)C
InChIInChI=1S/C21H38N2O3/c1-14(13-16-10-11-20(3,4)21(16,5)6)26-19(25)17-9-8-12-23(17)18(24)15(2)22-7/h14-17,22H,8-13H2,1-7H3/t14?,15-,16?,17?/m0/s1
InChIKeyMLHLKYPVABABAW-YSURMTKTSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate (CID 131968738) is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate is CN[C@@H](C)C(=O)N1CCCC1C(=O)OC(C)CC1CCC(C)(C)C1(C)C.
What is the InChIKey of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is MLHLKYPVABABAW-YSURMTKTSA-N. The full InChI is InChI=1S/C21H38N2O3/c1-14(13-16-10-11-20(3,4)21(16,5)6)26-19(25)17-9-8-12-23(17)18(24)15(2)22-7/h14-17,22H,8-13H2,1-7H3/t14?,15-,16?,17?/m0/s1.
What are the key properties of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate?
1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[(2S)-2-(methylamino)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 131968738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).