(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid

C16H19N3O6 — CID 175209065

IUPAC(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N/C(=C\C1(c2cccnc2[N+](=O)[O-])CC1)C(=O)O
InChIInChI=1S/C16H19N3O6/c1-15(2,3)25-14(22)18-11(13(20)21)9-16(6-7-16)10-5-4-8-17-12(10)19(23)24/h4-5,8-9H,6-7H2,1-3H3,(H,18,22)(H,20,21)/b11-9-
InChIKeyMCWOLLINDLPVCC-LUAWRHEFSA-N
MW349.34 g/mol
LogP2.51
Rot. Bonds5

About (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid

(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid (PubChem CID 175209065) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid
PubChem CID175209065
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N/C(=C\C1(c2cccnc2[N+](=O)[O-])CC1)C(=O)O
InChIInChI=1S/C16H19N3O6/c1-15(2,3)25-14(22)18-11(13(20)21)9-16(6-7-16)10-5-4-8-17-12(10)19(23)24/h4-5,8-9H,6-7H2,1-3H3,(H,18,22)(H,20,21)/b11-9-
InChIKeyMCWOLLINDLPVCC-LUAWRHEFSA-N
XLogP2.51
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid (CID 175209065) is (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid is CC(C)(C)OC(=O)N/C(=C\C1(c2cccnc2[N+](=O)[O-])CC1)C(=O)O.
What is the InChIKey of (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid?
The InChIKey is MCWOLLINDLPVCC-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-15(2,3)25-14(22)18-11(13(20)21)9-16(6-7-16)10-5-4-8-17-12(10)19(23)24/h4-5,8-9H,6-7H2,1-3H3,(H,18,22)(H,20,21)/b11-9-.
What are the key properties of (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid?
(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid has a molecular weight of 349.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-nitro-3-pyridinyl)cyclopropyl]prop-2-enoic acid is sourced from PubChem (CID 175209065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).