tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate

C19H24FN3O4 — CID 138670009

IUPACtert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cc2c(cn1)C(=O)N(C1CC1)C2
InChIInChI=1S/C19H24FN3O4/c1-19(2,3)27-18(25)22-8-12(7-20)11-26-16-6-13-10-23(14-4-5-14)17(24)15(13)9-21-16/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,22,25)/b12-7+
InChIKeyVSHGZPKAOQPVMF-KPKJPENVSA-N
MW377.42 g/mol
LogP2.96
Rot. Bonds6

About tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 138670009) has the molecular formula C19H24FN3O4 and a molecular weight of 377.42 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID138670009
Molecular FormulaC19H24FN3O4
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Nametert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1cc2c(cn1)C(=O)N(C1CC1)C2
InChIInChI=1S/C19H24FN3O4/c1-19(2,3)27-18(25)22-8-12(7-20)11-26-16-6-13-10-23(14-4-5-14)17(24)15(13)9-21-16/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,22,25)/b12-7+
InChIKeyVSHGZPKAOQPVMF-KPKJPENVSA-N
XLogP2.96
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate (CID 138670009) is tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1cc2c(cn1)C(=O)N(C1CC1)C2.
What is the InChIKey of tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is VSHGZPKAOQPVMF-KPKJPENVSA-N. The full InChI is InChI=1S/C19H24FN3O4/c1-19(2,3)27-18(25)22-8-12(7-20)11-26-16-6-13-10-23(14-4-5-14)17(24)15(13)9-21-16/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,22,25)/b12-7+.
What are the key properties of tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 377.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[(2-cyclopropyl-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 138670009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).