methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate

C16H29NO3 — CID 58226823

IUPACmethyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@@H](C)C[C@H]1C(C)C)C(C)C
InChIInChI=1S/C16H29NO3/c1-10(2)13(8-15(18)20-6)16(19)17-9-12(5)7-14(17)11(3)4/h10-14H,7-9H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyFLVNMUYSEDIDAD-IHRRRGAJSA-N
MW283.41 g/mol
LogP2.71
Rot. Bonds5

About methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate

methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate (PubChem CID 58226823) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate
PubChem CID58226823
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namemethyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@@H](C)C[C@H]1C(C)C)C(C)C
InChIInChI=1S/C16H29NO3/c1-10(2)13(8-15(18)20-6)16(19)17-9-12(5)7-14(17)11(3)4/h10-14H,7-9H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyFLVNMUYSEDIDAD-IHRRRGAJSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate?
The IUPAC name of methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate (CID 58226823) is methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate.
What is the SMILES notation for methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate?
The canonical SMILES for methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1C[C@@H](C)C[C@H]1C(C)C)C(C)C.
What is the InChIKey of methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate?
The InChIKey is FLVNMUYSEDIDAD-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H29NO3/c1-10(2)13(8-15(18)20-6)16(19)17-9-12(5)7-14(17)11(3)4/h10-14H,7-9H2,1-6H3/t12-,13-,14-/m0/s1.
What are the key properties of methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate?
methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate has a molecular weight of 283.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 58226823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).