methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate

C16H29N3O3 — CID 50978782

IUPACmethyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)CN2CCCCCCC2)CN1C
InChIInChI=1S/C16H29N3O3/c1-18-11-13(10-14(18)16(21)22-2)17-15(20)12-19-8-6-4-3-5-7-9-19/h13-14H,3-12H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyRJWJEAMLQRTELP-KGLIPLIRSA-N
MW311.43 g/mol
LogP0.61
Rot. Bonds4

About methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50978782) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50978782
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Namemethyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)CN2CCCCCCC2)CN1C
InChIInChI=1S/C16H29N3O3/c1-18-11-13(10-14(18)16(21)22-2)17-15(20)12-19-8-6-4-3-5-7-9-19/h13-14H,3-12H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyRJWJEAMLQRTELP-KGLIPLIRSA-N
XLogP0.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate (CID 50978782) is methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)CN2CCCCCCC2)CN1C.
What is the InChIKey of methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is RJWJEAMLQRTELP-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-18-11-13(10-14(18)16(21)22-2)17-15(20)12-19-8-6-4-3-5-7-9-19/h13-14H,3-12H2,1-2H3,(H,17,20)/t13-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[[2-(azocan-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50978782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).