[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C18H25N3O5 — CID 7405545

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C18H25N3O5/c1-12(2)13(3)19-17(22)11-26-18(23)15-10-14(21(24)25)6-7-16(15)20-8-4-5-9-20/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyVGCCJPFPTJAXTJ-ZDUSSCGKSA-N
MW363.41 g/mol
LogP2.51
Rot. Bonds7

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 7405545) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID7405545
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C18H25N3O5/c1-12(2)13(3)19-17(22)11-26-18(23)15-10-14(21(24)25)6-7-16(15)20-8-4-5-9-20/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyVGCCJPFPTJAXTJ-ZDUSSCGKSA-N
XLogP2.51
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 8844106
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CID 7405666
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CID 8843907
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
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CID 7837305
[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844094
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649633
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46607218
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 7405545) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is VGCCJPFPTJAXTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-12(2)13(3)19-17(22)11-26-18(23)15-10-14(21(24)25)6-7-16(15)20-8-4-5-9-20/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 363.41 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7405545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).