2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid

C15H20N4O4 — CID 122061151

IUPAC2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C15H20N4O4/c20-15(21)9-18(8-10-1-2-10)13-5-12(6-13)17-11-3-4-14(16-7-11)19(22)23/h3-4,7,10,12-13,17H,1-2,5-6,8-9H2,(H,20,21)
InChIKeyPJXGPLVBZAPKCI-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.73
Rot. Bonds8

About 2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122061151) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid
PubChem CID122061151
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C15H20N4O4/c20-15(21)9-18(8-10-1-2-10)13-5-12(6-13)17-11-3-4-14(16-7-11)19(22)23/h3-4,7,10,12-13,17H,1-2,5-6,8-9H2,(H,20,21)
InChIKeyPJXGPLVBZAPKCI-UHFFFAOYSA-N
XLogP1.73
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropylmethyl-[3-[(5-nitro-2-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061569
2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061359
2-[[3-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061305
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061191
2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
2-[cyclopropylmethyl-[3-(quinoxalin-2-ylamino)cyclobutyl]amino]acetic acid
CID 122061367
2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061197
2-[cyclopropylmethyl-[3-[(2-cyclopropylpyrimidin-4-yl)amino]cyclobutyl]amino]acetic acid
CID 122061395
2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid
CID 122061484
2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061208
methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate
CID 115633971
2-[[3-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061517

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid (CID 122061151) is 2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(Nc2ccc([N+](=O)[O-])nc2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is PJXGPLVBZAPKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c20-15(21)9-18(8-10-1-2-10)13-5-12(6-13)17-11-3-4-14(16-7-11)19(22)23/h3-4,7,10,12-13,17H,1-2,5-6,8-9H2,(H,20,21).
What are the key properties of 2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 320.35 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).