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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Related Compounds

methyl (2S,4R)-1-methyl-4-[(2-propan-2-ylsulfanylacetyl)amino]pyrrolidine-2-carboxylate
CID 50961504
methyl (2S,4S)-4-(2,2-dimethylpropoxycarbonylamino)-1-methylpyrrolidine-2-carboxylate
CID 50973945
dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate
CID 58854681
N-(azetidin-3-yl)-2-piperidin-1-ylacetamide;ethane;propane
CID 164918631
2-(azepan-1-yl)-N-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
CID 25373995
2-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-4-yl]acetamide
CID 131905976
methyl (2S,4S)-4-[(2-methoxypyrimidine-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50951180
methyl (2S,4S)-1-methyl-4-(1H-1,2,4-triazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 50972787
ethyl 1-[2-(cyclooctylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 78787403
2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 131913098
2-(3-acetylpiperidin-1-yl)-N-cyclohexylacetamide
CID 55256614
methyl 1-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754691

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).