methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate

C16H24N2O3 — CID 95967780

IUPACmethyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)c1cc(C)n(CC2CC2)c1C
InChIInChI=1S/C16H24N2O3/c1-10(7-15(19)21-4)17-16(20)14-8-11(2)18(12(14)3)9-13-5-6-13/h8,10,13H,5-7,9H2,1-4H3,(H,17,20)/t10-/m0/s1
InChIKeyZACIMJWFLMDYSS-JTQLQIEISA-N
MW292.38 g/mol
LogP2.20
Rot. Bonds6

About methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate

methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate (PubChem CID 95967780) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate
PubChem CID95967780
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate
SMILESCOC(=O)C[C@H](C)NC(=O)c1cc(C)n(CC2CC2)c1C
InChIInChI=1S/C16H24N2O3/c1-10(7-15(19)21-4)17-16(20)14-8-11(2)18(12(14)3)9-13-5-6-13/h8,10,13H,5-7,9H2,1-4H3,(H,17,20)/t10-/m0/s1
InChIKeyZACIMJWFLMDYSS-JTQLQIEISA-N
XLogP2.20
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 178134
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CID 2110634
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CID 3881988
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CID 8248253
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CID 134133334
CID 134133334
CID 134135962
CID 134135962
CID 134150139
CID 134150139
CID 134150287
CID 134150287
CID 3928083
CID 3928083
CID 16291198
CID 16291198
CID 3394798
CID 3394798
CID 3665398
CID 3665398

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate?
The IUPAC name of methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate (CID 95967780) is methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate is COC(=O)C[C@H](C)NC(=O)c1cc(C)n(CC2CC2)c1C.
What is the InChIKey of methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate?
The InChIKey is ZACIMJWFLMDYSS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(7-15(19)21-4)17-16(20)14-8-11(2)18(12(14)3)9-13-5-6-13/h8,10,13H,5-7,9H2,1-4H3,(H,17,20)/t10-/m0/s1.
What are the key properties of methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate?
methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate has a molecular weight of 292.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]butanoate is sourced from PubChem (CID 95967780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).