methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate

C13H25N3O3 — CID 115301996

IUPACmethyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CN1CC[C@@H](N)C1
InChIInChI=1S/C13H25N3O3/c1-9(2)6-11(13(18)19-3)15-12(17)8-16-5-4-10(14)7-16/h9-11H,4-8,14H2,1-3H3,(H,15,17)/t10-,11?/m1/s1
InChIKeyALNKWRVKUVKHSR-NFJWQWPMSA-N
MW271.36 g/mol
LogP-0.28
Rot. Bonds6

About methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate

methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 115301996) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate
PubChem CID115301996
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Namemethyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CN1CC[C@@H](N)C1
InChIInChI=1S/C13H25N3O3/c1-9(2)6-11(13(18)19-3)15-12(17)8-16-5-4-10(14)7-16/h9-11H,4-8,14H2,1-3H3,(H,15,17)/t10-,11?/m1/s1
InChIKeyALNKWRVKUVKHSR-NFJWQWPMSA-N
XLogP-0.28
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate (CID 115301996) is methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CN1CC[C@@H](N)C1.
What is the InChIKey of methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate?
The InChIKey is ALNKWRVKUVKHSR-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9(2)6-11(13(18)19-3)15-12(17)8-16-5-4-10(14)7-16/h9-11H,4-8,14H2,1-3H3,(H,15,17)/t10-,11?/m1/s1.
What are the key properties of methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 271.36 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3R)-3-aminopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 115301996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).