methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate

C17H25N5O3 — CID 50974319

IUPACmethyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)C2CCN(c3ncccn3)CC2)CN1C
InChIInChI=1S/C17H25N5O3/c1-21-11-13(10-14(21)16(24)25-2)20-15(23)12-4-8-22(9-5-12)17-18-6-3-7-19-17/h3,6-7,12-14H,4-5,8-11H2,1-2H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyLGVJTDXCAVTESZ-KGLIPLIRSA-N
MW347.42 g/mol
LogP0.05
Rot. Bonds4

About methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate (PubChem CID 50974319) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate
PubChem CID50974319
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Namemethyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)C2CCN(c3ncccn3)CC2)CN1C
InChIInChI=1S/C17H25N5O3/c1-21-11-13(10-14(21)16(24)25-2)20-15(23)12-4-8-22(9-5-12)17-18-6-3-7-19-17/h3,6-7,12-14H,4-5,8-11H2,1-2H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyLGVJTDXCAVTESZ-KGLIPLIRSA-N
XLogP0.05
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1-Pyrimidin-2-yl-piperidine-3-carbonyl)-amino]-acetic acid ethyl ester
CID 644802
L-Proline, 4-(4-(2-pyrimidinyl)-1-piperazinyl)-, (4S)-
CID 118753184
(4S)-3-[2-[[(1S)-1-[1-(oxane-4-carbonyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479006
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 648367
Ethyl 4-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]butanoate
CID 8196375
N-[2-(pyrimidin-2-ylamino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 53502240
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(4R)-2-oxo-4-[(pyrimidin-2-ylcarbamoylamino)methyl]imidazolidin-1-yl]pentanoyl]amino]pentanoic acid
CID 57395674
N-[rel-(3R,4S)-4-isopropyl-1-(4-morpholinylacetyl)-3-pyrrolidinyl]-2-methyl-4-pyrimidinamine dihydrochloride
CID 72849948
(S)-4-isopropyl-3-(2-((S)-1-(piperidin-4-yl)ethylamino)pyrimidin-4-yl)oxazolidin-2-one
CID 86730270
2-[1-(2-methoxy-4-pyrimidinyl)-4-piperidyl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide
CID 53189315
2-Acetyl-8-(2-pyrimidinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72890690
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyrimidinyl)tetrahydro-1H-pyrrol-3-yl]-4-methyltetrahydro-2H-pyran-4-carboxamide
CID 91911099

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate (CID 50974319) is methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)C2CCN(c3ncccn3)CC2)CN1C.
What is the InChIKey of methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is LGVJTDXCAVTESZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-21-11-13(10-14(21)16(24)25-2)20-15(23)12-4-8-22(9-5-12)17-18-6-3-7-19-17/h3,6-7,12-14H,4-5,8-11H2,1-2H3,(H,20,23)/t13-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-methyl-4-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 50974319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).