methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate

C17H25N3O3 — CID 99820803

IUPACmethyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate
SMILESCOC(=O)C[C@H](C)N1CCN(C(=O)c2cccn2C2CC2)CC1
InChIInChI=1S/C17H25N3O3/c1-13(12-16(21)23-2)18-8-10-19(11-9-18)17(22)15-4-3-7-20(15)14-5-6-14/h3-4,7,13-14H,5-6,8-12H2,1-2H3/t13-/m0/s1
InChIKeyUBMZHEWCKJPXHJ-ZDUSSCGKSA-N
MW319.41 g/mol
LogP1.53
Rot. Bonds5

About methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate

methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate (PubChem CID 99820803) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate
PubChem CID99820803
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Namemethyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate
SMILESCOC(=O)C[C@H](C)N1CCN(C(=O)c2cccn2C2CC2)CC1
InChIInChI=1S/C17H25N3O3/c1-13(12-16(21)23-2)18-8-10-19(11-9-18)17(22)15-4-3-7-20(15)14-5-6-14/h3-4,7,13-14H,5-6,8-12H2,1-2H3/t13-/m0/s1
InChIKeyUBMZHEWCKJPXHJ-ZDUSSCGKSA-N
XLogP1.53
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-1-methylpyrrole-2-carboxamide
CID 24978957
N,1-dimethyl-N-(prop-2-yn-1-yl)-1H-pyrrole-2-carboxamide
CID 16110301
Methyl 4-(pyridine-2-carbonylamino)butanoate
CID 2466151
(4-Isopropyl-yl)-(1-methyl-4-piperidin-1-ylmethyl-1Hpyrrol-2-yl)-methanone
CID 11580790
(4-bromo-1-methyl-1H-pyrrol-2-yl)(4-methylpiperazino)methanone
CID 16412761
1-methyl-N-(pyridin-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 25162877
Peramine
CID 114748
ethyl 2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)propanoate
CID 3240210
[2-(2-Methylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]-(1-methylpyrrol-2-yl)methanone
CID 3235167
methyl (1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)acetate
CID 3243261
2-(1-methyl-2-oxo-2-piperidin-1-ylethyl)pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one
CID 3240218
2-Methyl-2,3-dihydro-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 10583150

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate (CID 99820803) is methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate is COC(=O)C[C@H](C)N1CCN(C(=O)c2cccn2C2CC2)CC1.
What is the InChIKey of methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate?
The InChIKey is UBMZHEWCKJPXHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(12-16(21)23-2)18-8-10-19(11-9-18)17(22)15-4-3-7-20(15)14-5-6-14/h3-4,7,13-14H,5-6,8-12H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate?
methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate has a molecular weight of 319.41 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 99820803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).